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

C12H12BrN3OS — CID 4814904

IUPAC1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nncn1C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN3OS/c1-8(18-12-15-14-7-16(12)2)11(17)9-3-5-10(13)6-4-9/h3-8H,1-2H3
InChIKeyOBGAWVXJASRJPT-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.94
Rot. Bonds4

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

1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 4814904) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID4814904
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nncn1C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN3OS/c1-8(18-12-15-14-7-16(12)2)11(17)9-3-5-10(13)6-4-9/h3-8H,1-2H3
InChIKeyOBGAWVXJASRJPT-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.94
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-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 4814904) is 1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1nncn1C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is OBGAWVXJASRJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-8(18-12-15-14-7-16(12)2)11(17)9-3-5-10(13)6-4-9/h3-8H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(4-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 326.22 g/mol, XLogP of 2.94, 4 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-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 4814904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).