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

C15H17BrN4OS — CID 2492231

IUPAC2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESO=C(CSc1n[nH]c(-c2ccc(Br)cc2)n1)NC1CCCC1
InChIInChI=1S/C15H17BrN4OS/c16-11-7-5-10(6-8-11)14-18-15(20-19-14)22-9-13(21)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,17,21)(H,18,19,20)
InChIKeyBSHYHJVFAOULRP-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.39
Rot. Bonds5

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

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 2492231) has the molecular formula C15H17BrN4OS and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID2492231
Molecular FormulaC15H17BrN4OS
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESO=C(CSc1n[nH]c(-c2ccc(Br)cc2)n1)NC1CCCC1
InChIInChI=1S/C15H17BrN4OS/c16-11-7-5-10(6-8-11)14-18-15(20-19-14)22-9-13(21)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,17,21)(H,18,19,20)
InChIKeyBSHYHJVFAOULRP-UHFFFAOYSA-N
XLogP3.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
2-(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methyl-cyclohexyl)-acetamide
CID 644824
2-(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclohexyl-acetamide
CID 647687
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 2108758
2-[[5-(4-Bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2527311
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2558922
1-(2-Methylpiperidin-1-YL)-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]ethan-1-one
CID 16030112
N-benzyl-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 974983
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 893136
2-({4-[(3-bromobenzyl)amino]-5-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(tert-butyl)acetamide
CID 1017365
N-cyclohexyl-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2224760

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 2492231) is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is O=C(CSc1n[nH]c(-c2ccc(Br)cc2)n1)NC1CCCC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is BSHYHJVFAOULRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS/c16-11-7-5-10(6-8-11)14-18-15(20-19-14)22-9-13(21)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,17,21)(H,18,19,20).
What are the key properties of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 381.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 2492231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).