(3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile

C98H113N43O22S3 — CID 160567554

IUPAC(3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile
SMILESC[C@@H](CC#N)C(=O)NCc1nn[nH]n1.C[C@@H](CC#N)C(=O)Nc1nn[nH]n1.C[C@@H](CC#N)C1=C(O)C(=O)NC1=O.C[C@@H](CC#N)C1=CC(=O)C=C(O)C1=O.C[C@@H](CC#N)C1SC(=O)NC1=O.C[C@@H](CC#N)c1c(O)c(=O)c1=O.C[C@@H](CC#N)c1cocc(O)c1=O.C[C@H](CC#N)c1cc(=O)[nH]o1.C[C@H](CC#N)c1cc(=O)[nH]s1.C[C@H](CC#N)c1nc(N)n[nH]1.C[C@H](CC#N)c1ncn[nH]1.C[C@H](CC#N)c1nn[nH]n1.C[C@H](CC#N)c1noc(=O)[nH]1.C[C@H](CC#N)c1ns[nH]c1=O
InChIInChI=1S/C10H9NO3.C9H9NO3.C8H8N2O3.C8H7NO3.C7H10N6O.C7H8N2O2S.C7H8N2O2.C7H8N2OS.C6H8N6O.C6H9N5.C6H8N4.C6H7N3O2.C6H7N3OS.C5H7N5/c1-6(2-3-11)8-4-7(12)5-9(13)10(8)14;1-6(2-3-10)7-4-13-5-8(11)9(7)12;1-4(2-3-9)5-6(11)8(13)10-7(5)12;1-4(2-3-9)5-6(10)8(12)7(5)11;1-5(2-3-8)7(14)9-4-6-10-12-13-11-6;1-4(2-3-8)5-6(10)9-7(11)12-5;2*1-5(2-3-8)6-4-7(10)9-11-6;1-4(2-3-7)5(13)8-6-9-11-12-10-6;1-4(2-3-7)5-9-6(8)11-10-5;1-5(2-3-7)6-8-4-9-10-6;1-4(2-3-7)5-8-6(10)11-9-5;1-4(2-3-7)5-6(10)9-11-8-5;1-4(2-3-6)5-7-9-10-8-5/h4-6,13H,2H2,1H3;4-6,11H,2H2,1H3;4H,2H2,1H3,(H2,10,11,12,13);4,10H,2H2,1H3;5H,2,4H2,1H3,(H,9,14)(H,10,11,12,13);4-5H,2H2,1H3,(H,9,10,11);2*4-5H,2H2,1H3,(H,9,10);4H,2H2,1H3,(H2,8,9,10,11,12,13);4H,2H2,1H3,(H3,8,9,10,11);4-5H,2H2,1H3,(H,8,9,10);4H,2H2,1H3,(H,8,9,10);4H,2H2,1H3,(H,9,10);4H,2H2,1H3,(H,7,8,9,10)/t2*6-;2*4-;5-;4-,5?;2*5-;2*4-;5-;3*4-/m00000011011111/s1
InChIKeyRACVZSVAPWXENA-WWIMANBUSA-N
MW2341.46 g/mol
LogP7.48
Rot. Bonds31

About (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile

(3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile (PubChem CID 160567554) has the molecular formula C98H113N43O22S3 and a molecular weight of 2341.46 g/mol. Its IUPAC name is (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile.

Molecular Properties

Compound Name(3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile
PubChem CID160567554
Molecular FormulaC98H113N43O22S3
Molecular Weight2341.46 g/mol
Exact Mass2339.82
IUPAC Name(3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile
SMILESC[C@@H](CC#N)C(=O)NCc1nn[nH]n1.C[C@@H](CC#N)C(=O)Nc1nn[nH]n1.C[C@@H](CC#N)C1=C(O)C(=O)NC1=O.C[C@@H](CC#N)C1=CC(=O)C=C(O)C1=O.C[C@@H](CC#N)C1SC(=O)NC1=O.C[C@@H](CC#N)c1c(O)c(=O)c1=O.C[C@@H](CC#N)c1cocc(O)c1=O.C[C@H](CC#N)c1cc(=O)[nH]o1.C[C@H](CC#N)c1cc(=O)[nH]s1.C[C@H](CC#N)c1nc(N)n[nH]1.C[C@H](CC#N)c1ncn[nH]1.C[C@H](CC#N)c1nn[nH]n1.C[C@H](CC#N)c1noc(=O)[nH]1.C[C@H](CC#N)c1ns[nH]c1=O
InChIInChI=1S/C10H9NO3.C9H9NO3.C8H8N2O3.C8H7NO3.C7H10N6O.C7H8N2O2S.C7H8N2O2.C7H8N2OS.C6H8N6O.C6H9N5.C6H8N4.C6H7N3O2.C6H7N3OS.C5H7N5/c1-6(2-3-11)8-4-7(12)5-9(13)10(8)14;1-6(2-3-10)7-4-13-5-8(11)9(7)12;1-4(2-3-9)5-6(11)8(13)10-7(5)12;1-4(2-3-9)5-6(10)8(12)7(5)11;1-5(2-3-8)7(14)9-4-6-10-12-13-11-6;1-4(2-3-8)5-6(10)9-7(11)12-5;2*1-5(2-3-8)6-4-7(10)9-11-6;1-4(2-3-7)5(13)8-6-9-11-12-10-6;1-4(2-3-7)5-9-6(8)11-10-5;1-5(2-3-7)6-8-4-9-10-6;1-4(2-3-7)5-8-6(10)11-9-5;1-4(2-3-7)5-6(10)9-11-8-5;1-4(2-3-6)5-7-9-10-8-5/h4-6,13H,2H2,1H3;4-6,11H,2H2,1H3;4H,2H2,1H3,(H2,10,11,12,13);4,10H,2H2,1H3;5H,2,4H2,1H3,(H,9,14)(H,10,11,12,13);4-5H,2H2,1H3,(H,9,10,11);2*4-5H,2H2,1H3,(H,9,10);4H,2H2,1H3,(H2,8,9,10,11,12,13);4H,2H2,1H3,(H3,8,9,10,11);4-5H,2H2,1H3,(H,8,9,10);4H,2H2,1H3,(H,8,9,10);4H,2H2,1H3,(H,9,10);4H,2H2,1H3,(H,7,8,9,10)/t2*6-;2*4-;5-;4-,5?;2*5-;2*4-;5-;3*4-/m00000011011111/s1
InChIKeyRACVZSVAPWXENA-WWIMANBUSA-N
XLogP7.48
TPSA1119.05 Ų
H-Bond Donors18
H-Bond Acceptors55
Rotatable Bonds31
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002341.46
LogP ≤ 57.48
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile?
The IUPAC name of (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile (CID 160567554) is (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile.
What is the SMILES notation for (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile?
The canonical SMILES for (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile is C[C@@H](CC#N)C(=O)NCc1nn[nH]n1.C[C@@H](CC#N)C(=O)Nc1nn[nH]n1.C[C@@H](CC#N)C1=C(O)C(=O)NC1=O.C[C@@H](CC#N)C1=CC(=O)C=C(O)C1=O.C[C@@H](CC#N)C1SC(=O)NC1=O.C[C@@H](CC#N)c1c(O)c(=O)c1=O.C[C@@H](CC#N)c1cocc(O)c1=O.C[C@H](CC#N)c1cc(=O)[nH]o1.C[C@H](CC#N)c1cc(=O)[nH]s1.C[C@H](CC#N)c1nc(N)n[nH]1.C[C@H](CC#N)c1ncn[nH]1.C[C@H](CC#N)c1nn[nH]n1.C[C@H](CC#N)c1noc(=O)[nH]1.C[C@H](CC#N)c1ns[nH]c1=O.
What is the InChIKey of (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile?
The InChIKey is RACVZSVAPWXENA-WWIMANBUSA-N. The full InChI is InChI=1S/C10H9NO3.C9H9NO3.C8H8N2O3.C8H7NO3.C7H10N6O.C7H8N2O2S.C7H8N2O2.C7H8N2OS.C6H8N6O.C6H9N5.C6H8N4.C6H7N3O2.C6H7N3OS.C5H7N5/c1-6(2-3-11)8-4-7(12)5-9(13)10(8)14;1-6(2-3-10)7-4-13-5-8(11)9(7)12;1-4(2-3-9)5-6(11)8(13)10-7(5)12;1-4(2-3-9)5-6(10)8(12)7(5)11;1-5(2-3-8)7(14)9-4-6-10-12-13-11-6;1-4(2-3-8)5-6(10)9-7(11)12-5;2*1-5(2-3-8)6-4-7(10)9-11-6;1-4(2-3-7)5(13)8-6-9-11-12-10-6;1-4(2-3-7)5-9-6(8)11-10-5;1-5(2-3-7)6-8-4-9-10-6;1-4(2-3-7)5-8-6(10)11-9-5;1-4(2-3-7)5-6(10)9-11-8-5;1-4(2-3-6)5-7-9-10-8-5/h4-6,13H,2H2,1H3;4-6,11H,2H2,1H3;4H,2H2,1H3,(H2,10,11,12,13);4,10H,2H2,1H3;5H,2,4H2,1H3,(H,9,14)(H,10,11,12,13);4-5H,2H2,1H3,(H,9,10,11);2*4-5H,2H2,1H3,(H,9,10);4H,2H2,1H3,(H2,8,9,10,11,12,13);4H,2H2,1H3,(H3,8,9,10,11);4-5H,2H2,1H3,(H,8,9,10);4H,2H2,1H3,(H,8,9,10);4H,2H2,1H3,(H,9,10);4H,2H2,1H3,(H,7,8,9,10)/t2*6-;2*4-;5-;4-,5?;2*5-;2*4-;5-;3*4-/m00000011011111/s1.
What are the key properties of (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile?
(3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile has a molecular weight of 2341.46 g/mol, XLogP of 7.48, 31 rotatable bonds, 18 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile is sourced from PubChem (CID 160567554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).