N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide

C16H21ClN4OS — CID 97455345

IUPACN-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide
SMILESCSCCc1nc(C[C@H](C)NC(C)=O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C16H21ClN4OS/c1-11(18-12(2)22)10-16-19-15(8-9-23-3)20-21(16)14-7-5-4-6-13(14)17/h4-7,11H,8-10H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyVVEJGCQIDMZAMF-NSHDSACASA-N
MW352.89 g/mol
LogP2.89
Rot. Bonds7

About N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide

N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide (PubChem CID 97455345) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide
PubChem CID97455345
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC NameN-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide
SMILESCSCCc1nc(C[C@H](C)NC(C)=O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C16H21ClN4OS/c1-11(18-12(2)22)10-16-19-15(8-9-23-3)20-21(16)14-7-5-4-6-13(14)17/h4-7,11H,8-10H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyVVEJGCQIDMZAMF-NSHDSACASA-N
XLogP2.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide
CID 97455346
N-[1-[5-[(2,6-dichlorophenyl)methyl]-2-propan-2-yl-1,2,4-triazol-3-yl]propan-2-yl]acetamide
CID 131946154
N-[2-[2-(2-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 46994346
2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 98022813
N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide
CID 131922135
1-(2-chlorophenyl)-5-ethyl-N-(3-hydroxybutyl)-1,2,4-triazole-3-carboxamide
CID 111428960
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 7218983
1-(2-chlorophenyl)-N-(1-methoxypropan-2-yl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 18161080
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 7249045
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71268928
1-(2-chlorophenyl)-3,6-dimethyl-N-[(2S)-4-phenylbutan-2-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 92665267

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide (CID 97455345) is N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide is CSCCc1nc(C[C@H](C)NC(C)=O)n(-c2ccccc2Cl)n1.
What is the InChIKey of N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide?
The InChIKey is VVEJGCQIDMZAMF-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-11(18-12(2)22)10-16-19-15(8-9-23-3)20-21(16)14-7-5-4-6-13(14)17/h4-7,11H,8-10H2,1-3H3,(H,18,22)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide?
N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide has a molecular weight of 352.89 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(2-chlorophenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propan-2-yl]acetamide is sourced from PubChem (CID 97455345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).