1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C13H14BrN3OS — CID 162649989

IUPAC1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3OS/c1-9(2)17-8-15-16-13(17)19-7-12(18)10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyNVXBXXHTDAYBRC-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.60
Rot. Bonds5

About 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 162649989) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID162649989
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3OS/c1-9(2)17-8-15-16-13(17)19-7-12(18)10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyNVXBXXHTDAYBRC-UHFFFAOYSA-N
XLogP3.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 162649989) is 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is NVXBXXHTDAYBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-9(2)17-8-15-16-13(17)19-7-12(18)10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 340.25 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 162649989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).