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

C19H16BrN3OS — CID 16604426

IUPAC1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(C2CC2)n1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrN3OS/c20-16-9-7-13(8-10-16)12-1-3-14(4-2-12)17(24)11-25-19-21-18(22-23-19)15-5-6-15/h1-4,7-10,15H,5-6,11H2,(H,21,22,23)
InChIKeyUDMVPUDILHNETQ-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.09
Rot. Bonds6

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

1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 16604426) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID16604426
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC Name1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(C2CC2)n1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrN3OS/c20-16-9-7-13(8-10-16)12-1-3-14(4-2-12)17(24)11-25-19-21-18(22-23-19)15-5-6-15/h1-4,7-10,15H,5-6,11H2,(H,21,22,23)
InChIKeyUDMVPUDILHNETQ-UHFFFAOYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 24591786
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 26071565
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 16604417
1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134064689
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 26071570
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-diphenylethyl)acetamide
CID 18141065
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 18158318
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16587073
1-(3-bromophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818863
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 718880

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 16604426) is 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(C2CC2)n1)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is UDMVPUDILHNETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c20-16-9-7-13(8-10-16)12-1-3-14(4-2-12)17(24)11-25-19-21-18(22-23-19)15-5-6-15/h1-4,7-10,15H,5-6,11H2,(H,21,22,23).
What are the key properties of 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 414.33 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 16604426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).