2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

C13H16ClN5OS — CID 7845315

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2Cl)n1N
InChIInChI=1S/C13H16ClN5OS/c1-8(10-5-3-4-6-11(10)14)16-12(20)7-21-13-18-17-9(2)19(13)15/h3-6,8H,7,15H2,1-2H3,(H,16,20)/t8-/m0/s1
InChIKeyGHKYOXYNWMYINX-QMMMGPOBSA-N
MW325.83 g/mol
LogP1.92
Rot. Bonds5

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide (PubChem CID 7845315) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
PubChem CID7845315
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2Cl)n1N
InChIInChI=1S/C13H16ClN5OS/c1-8(10-5-3-4-6-11(10)14)16-12(20)7-21-13-18-17-9(2)19(13)15/h3-6,8H,7,15H2,1-2H3,(H,16,20)/t8-/m0/s1
InChIKeyGHKYOXYNWMYINX-QMMMGPOBSA-N
XLogP1.92
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7863483
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558440
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2944951
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9027657
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2617110
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 7845285
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7499952
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 71905399
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 97088747
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754334
2-amino-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 81378449

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide (CID 7845315) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide is Cc1nnc(SCC(=O)N[C@@H](C)c2ccccc2Cl)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The InChIKey is GHKYOXYNWMYINX-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-8(10-5-3-4-6-11(10)14)16-12(20)7-21-13-18-17-9(2)19(13)15/h3-6,8H,7,15H2,1-2H3,(H,16,20)/t8-/m0/s1.
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide has a molecular weight of 325.83 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 7845315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).