1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one

C11H10BrN3OS — CID 4198698

IUPAC1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(=S)n(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H10BrN3OS/c1-7(16)6-10-13-11(17)15(14-10)9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,17)
InChIKeyICQDMQJTMGDAGC-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.82
Rot. Bonds3

About 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one

1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one (PubChem CID 4198698) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one
PubChem CID4198698
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(=S)n(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H10BrN3OS/c1-7(16)6-10-13-11(17)15(14-10)9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,17)
InChIKeyICQDMQJTMGDAGC-UHFFFAOYSA-N
XLogP2.82
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one?
The IUPAC name of 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one (CID 4198698) is 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one?
The canonical SMILES for 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one is CC(=O)Cc1nc(=S)n(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one?
The InChIKey is ICQDMQJTMGDAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c1-7(16)6-10-13-11(17)15(14-10)9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,17).
What are the key properties of 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one?
1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one has a molecular weight of 312.19 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]propan-2-one is sourced from PubChem (CID 4198698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).