1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

C11H10BrN3OS — CID 43412578

IUPAC1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESCC(Sc1ncn[nH]1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3OS/c1-7(17-11-13-6-14-15-11)10(16)8-2-4-9(12)5-3-8/h2-7H,1H3,(H,13,14,15)
InChIKeyREGDUPLVRWEWHK-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.93
Rot. Bonds4

About 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (PubChem CID 43412578) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
PubChem CID43412578
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESCC(Sc1ncn[nH]1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3OS/c1-7(17-11-13-6-14-15-11)10(16)8-2-4-9(12)5-3-8/h2-7H,1H3,(H,13,14,15)
InChIKeyREGDUPLVRWEWHK-UHFFFAOYSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
N-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 130626422
(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95598663
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884961
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785107
(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40529347
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 24591786
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
1-(4-bromophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 18123818
(2R)-N-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785065

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (CID 43412578) is 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is CC(Sc1ncn[nH]1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The InChIKey is REGDUPLVRWEWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c1-7(17-11-13-6-14-15-11)10(16)8-2-4-9(12)5-3-8/h2-7H,1H3,(H,13,14,15).
What are the key properties of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one has a molecular weight of 312.19 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is sourced from PubChem (CID 43412578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).