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

C14H17BrN4OS — CID 2086545

IUPAC2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H17BrN4OS/c1-9(2)7-16-12(20)8-21-14-17-13(18-19-14)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)
InChIKeyQGXWMACWSQUNKP-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.10
Rot. Bonds6

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

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 2086545) has the molecular formula C14H17BrN4OS and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID2086545
Molecular FormulaC14H17BrN4OS
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H17BrN4OS/c1-9(2)7-16-12(20)8-21-14-17-13(18-19-14)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)
InChIKeyQGXWMACWSQUNKP-UHFFFAOYSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2492231
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 644824
2-(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclohexyl-acetamide
CID 647687
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide
CID 649287
2-(4-amino-5-phenyl(1,2,4-triazol-3-ylthio))-N,N-diethylacetamide
CID 662947
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N,N-dipropylacetamide
CID 734979
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-(3-methylbutylcarbamoyl)acetamide
CID 2558676
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2558922
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 2601875

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 2086545) is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is QGXWMACWSQUNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS/c1-9(2)7-16-12(20)8-21-14-17-13(18-19-14)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 369.29 g/mol, XLogP of 3.10, 6 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-(2-methylpropyl)acetamide is sourced from PubChem (CID 2086545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).