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

C12H14ClN5OS — CID 7845114

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2cccc(Cl)c2)n1N
InChIInChI=1S/C12H14ClN5OS/c1-8-16-17-12(18(8)14)20-7-11(19)15-6-9-3-2-4-10(13)5-9/h2-5H,6-7,14H2,1H3,(H,15,19)
InChIKeyQMMBYPBNUZPQIP-UHFFFAOYSA-N
MW311.80 g/mol
LogP1.36
Rot. Bonds5

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

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 7845114) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID7845114
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2cccc(Cl)c2)n1N
InChIInChI=1S/C12H14ClN5OS/c1-8-16-17-12(18(8)14)20-7-11(19)15-6-9-3-2-4-10(13)5-9/h2-5H,6-7,14H2,1H3,(H,15,19)
InChIKeyQMMBYPBNUZPQIP-UHFFFAOYSA-N
XLogP1.36
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 78763056
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7397978
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895376
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 55570689
N-[(3-chlorophenyl)methyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798952
N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661613
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 8628892
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2603871
N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60563768
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 112785464
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 112785542
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 55441440

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide (CID 7845114) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide is Cc1nnc(SCC(=O)NCc2cccc(Cl)c2)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is QMMBYPBNUZPQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-8-16-17-12(18(8)14)20-7-11(19)15-6-9-3-2-4-10(13)5-9/h2-5H,6-7,14H2,1H3,(H,15,19).
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 311.80 g/mol, XLogP of 1.36, 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-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 7845114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).