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

C11H10BrN3OS — CID 7514332

IUPAC1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H10BrN3OS/c1-15-7-13-14-11(15)17-6-10(16)8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3
InChIKeySOIXRPVZJYIXJI-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.55
Rot. Bonds4

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

1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7514332) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7514332
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H10BrN3OS/c1-15-7-13-14-11(15)17-6-10(16)8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3
InChIKeySOIXRPVZJYIXJI-UHFFFAOYSA-N
XLogP2.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7514332) is 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is SOIXRPVZJYIXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c1-15-7-13-14-11(15)17-6-10(16)8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 312.19 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7514332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).