(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C13H17N5OS — CID 41036926

IUPAC(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C13H17N5OS/c1-9(20-13-14-8-15-17-13)12(19)16-10-4-6-11(7-5-10)18(2)3/h4-9H,1-3H3,(H,16,19)(H,14,15,17)/t9-/m1/s1
InChIKeyVHFVVHIOTVOCSZ-SECBINFHSA-N
MW291.38 g/mol
LogP1.99
Rot. Bonds5

About (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 41036926) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID41036926
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C13H17N5OS/c1-9(20-13-14-8-15-17-13)12(19)16-10-4-6-11(7-5-10)18(2)3/h4-9H,1-3H3,(H,16,19)(H,14,15,17)/t9-/m1/s1
InChIKeyVHFVVHIOTVOCSZ-SECBINFHSA-N
XLogP1.99
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
(2R)-N-(4-cyanophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785073
N-(4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17442128
N-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 130626422
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25346938
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706447
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894
(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41112407
(2R)-N-[4-(dimethylamino)phenyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 2607982
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706909
N-(2,5-dichlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 18075984

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 41036926) is (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is VHFVVHIOTVOCSZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9(20-13-14-8-15-17-13)12(19)16-10-4-6-11(7-5-10)18(2)3/h4-9H,1-3H3,(H,16,19)(H,14,15,17)/t9-/m1/s1.
What are the key properties of (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 291.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 41036926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).