N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C14H21N5O3S2 — CID 9379742

IUPACN-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C14H21N5O3S2/c1-18(6-3-5-15)13(20)9-23-14-17-16-12(19(14)2)8-11-4-7-24(21,22)10-11/h11H,3-4,6-10H2,1-2H3/t11-/m0/s1
InChIKeyIVJIWQUIPZDLPD-NSHDSACASA-N
MW371.49 g/mol
LogP0.26
Rot. Bonds7

About N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 9379742) has the molecular formula C14H21N5O3S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID9379742
Molecular FormulaC14H21N5O3S2
Molecular Weight371.49 g/mol
Exact Mass371.11
IUPAC NameN-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C14H21N5O3S2/c1-18(6-3-5-15)13(20)9-23-14-17-16-12(19(14)2)8-11-4-7-24(21,22)10-11/h11H,3-4,6-10H2,1-2H3/t11-/m0/s1
InChIKeyIVJIWQUIPZDLPD-NSHDSACASA-N
XLogP0.26
TPSA108.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 9379742) is N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(CCC#N)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C.
What is the InChIKey of N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is IVJIWQUIPZDLPD-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N5O3S2/c1-18(6-3-5-15)13(20)9-23-14-17-16-12(19(14)2)8-11-4-7-24(21,22)10-11/h11H,3-4,6-10H2,1-2H3/t11-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 371.49 g/mol, XLogP of 0.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 9379742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).