1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone

C11H10BrN3OS — CID 55131692

IUPAC1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nncn2C)c(Br)c1
InChIInChI=1S/C11H10BrN3OS/c1-7(16)8-3-4-10(9(12)5-8)17-11-14-13-6-15(11)2/h3-6H,1-2H3
InChIKeyXAZHMEXZOYGZSM-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.93
Rot. Bonds3

About 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone

1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone (PubChem CID 55131692) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
PubChem CID55131692
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nncn2C)c(Br)c1
InChIInChI=1S/C11H10BrN3OS/c1-7(16)8-3-4-10(9(12)5-8)17-11-14-13-6-15(11)2/h3-6H,1-2H3
InChIKeyXAZHMEXZOYGZSM-UHFFFAOYSA-N
XLogP2.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 82798703
1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone
CID 62913056
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone
CID 63697289
1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
CID 62911150
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
1-(4-hydroxyphenyl)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]prop-2-en-1-one
CID 3978982
N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 86806986
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 138109724

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone (CID 55131692) is 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone is CC(=O)c1ccc(Sc2nncn2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The InChIKey is XAZHMEXZOYGZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c1-7(16)8-3-4-10(9(12)5-8)17-11-14-13-6-15(11)2/h3-6H,1-2H3.
What are the key properties of 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone has a molecular weight of 312.19 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 55131692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).