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

C17H15BrN4OS — CID 1132739

IUPAC2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
SMILESO=C(CSc1n[nH]c(Cc2ccccc2)n1)Nc1ccccc1Br
InChIInChI=1S/C17H15BrN4OS/c18-13-8-4-5-9-14(13)19-16(23)11-24-17-20-15(21-22-17)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,23)(H,20,21,22)
InChIKeyQQECJWFNUUNTGD-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.89
Rot. Bonds6

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

2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide (PubChem CID 1132739) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
PubChem CID1132739
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC Name2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
SMILESO=C(CSc1n[nH]c(Cc2ccccc2)n1)Nc1ccccc1Br
InChIInChI=1S/C17H15BrN4OS/c18-13-8-4-5-9-14(13)19-16(23)11-24-17-20-15(21-22-17)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,23)(H,20,21,22)
InChIKeyQQECJWFNUUNTGD-UHFFFAOYSA-N
XLogP3.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide (CID 1132739) is 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide is O=C(CSc1n[nH]c(Cc2ccccc2)n1)Nc1ccccc1Br.
What is the InChIKey of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide?
The InChIKey is QQECJWFNUUNTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c18-13-8-4-5-9-14(13)19-16(23)11-24-17-20-15(21-22-17)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide?
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide has a molecular weight of 403.31 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 1132739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).