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

C14H14BrN3OS — CID 24591786

IUPAC1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1n[nH]c(C2CC2)n1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3OS/c1-8(12(19)9-4-6-11(15)7-5-9)20-14-16-13(17-18-14)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,16,17,18)
InChIKeyPQAYDIOAJDRPOR-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.81
Rot. Bonds5

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

1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 24591786) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID24591786
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1n[nH]c(C2CC2)n1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3OS/c1-8(12(19)9-4-6-11(15)7-5-9)20-14-16-13(17-18-14)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,16,17,18)
InChIKeyPQAYDIOAJDRPOR-UHFFFAOYSA-N
XLogP3.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 18170027
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16604426
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18141096
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 43412578
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
(2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 42410419
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 100515716
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18141273
(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42410653
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 30410656

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 24591786) is 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1n[nH]c(C2CC2)n1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is PQAYDIOAJDRPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-8(12(19)9-4-6-11(15)7-5-9)20-14-16-13(17-18-14)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,16,17,18).
What are the key properties of 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 352.26 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 24591786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).