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

C18H17ClN4OS — CID 55862754

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C18H17ClN4OS/c19-16-8-4-7-15(9-16)11-25-12-17(24)21-18-20-13-23(22-18)10-14-5-2-1-3-6-14/h1-9,13H,10-12H2,(H,21,22,24)
InChIKeyQMHFSHGGIZKOOU-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.85
Rot. Bonds7

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

N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 55862754) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
PubChem CID55862754
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C18H17ClN4OS/c19-16-8-4-7-15(9-16)11-25-12-17(24)21-18-20-13-23(22-18)10-14-5-2-1-3-6-14/h1-9,13H,10-12H2,(H,21,22,24)
InChIKeyQMHFSHGGIZKOOU-UHFFFAOYSA-N
XLogP3.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide (CID 55862754) is N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide is O=C(CSCc1cccc(Cl)c1)Nc1ncn(Cc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is QMHFSHGGIZKOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c19-16-8-4-7-15(9-16)11-25-12-17(24)21-18-20-13-23(22-18)10-14-5-2-1-3-6-14/h1-9,13H,10-12H2,(H,21,22,24).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 372.88 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55862754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).