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

C18H17ClN4OS — CID 1151549

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C18H17ClN4OS/c1-13-21-22-18(23(13)11-14-7-3-2-4-8-14)25-12-17(24)20-16-10-6-5-9-15(16)19/h2-10H,11-12H2,1H3,(H,20,24)
InChIKeyLUKUSNIIVNDUFM-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.02
Rot. Bonds6

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 1151549) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID1151549
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C18H17ClN4OS/c1-13-21-22-18(23(13)11-14-7-3-2-4-8-14)25-12-17(24)20-16-10-6-5-9-15(16)19/h2-10H,11-12H2,1H3,(H,20,24)
InChIKeyLUKUSNIIVNDUFM-UHFFFAOYSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide (CID 1151549) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide is Cc1nnc(SCC(=O)Nc2ccccc2Cl)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is LUKUSNIIVNDUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-13-21-22-18(23(13)11-14-7-3-2-4-8-14)25-12-17(24)20-16-10-6-5-9-15(16)19/h2-10H,11-12H2,1H3,(H,20,24).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 372.88 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 1151549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).