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

C13H15BrN4OS — CID 2096552

IUPAC2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H15BrN4OS/c1-8(2)15-11(19)7-20-13-16-12(17-18-13)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyDXAWINUGAFLKPM-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.85
Rot. Bonds5

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

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 2096552) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID2096552
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H15BrN4OS/c1-8(2)15-11(19)7-20-13-16-12(17-18-13)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyDXAWINUGAFLKPM-UHFFFAOYSA-N
XLogP2.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 2096552) is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is DXAWINUGAFLKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-8(2)15-11(19)7-20-13-16-12(17-18-13)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 355.26 g/mol, XLogP of 2.85, 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-propan-2-ylacetamide is sourced from PubChem (CID 2096552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).