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

C12H13ClN4OS — CID 78927698

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(NC(=O)CSCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H13ClN4OS/c1-8-14-12(17-16-8)15-11(18)7-19-6-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyUAXWZBLXPFFIPO-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.64
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 78927698) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID78927698
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(NC(=O)CSCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H13ClN4OS/c1-8-14-12(17-16-8)15-11(18)7-19-6-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyUAXWZBLXPFFIPO-UHFFFAOYSA-N
XLogP2.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927587
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-[(4-chlorophenyl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 115593045
2-[(4-chlorophenyl)methylsulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
CID 16523750
2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 110472728
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
2-methoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927542
2-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927767
N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722948
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide (CID 78927698) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide is Cc1nc(NC(=O)CSCc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is UAXWZBLXPFFIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-8-14-12(17-16-8)15-11(18)7-19-6-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 296.78 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 78927698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).