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

C21H20N4OS — CID 157185473

IUPAC1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one
SMILESC=Cc1ccc(CC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)cc1
InChIInChI=1S/C21H20N4OS/c1-2-15-5-7-16(8-6-15)12-19(26)14-27-21-24-23-20(25(21)18-9-10-18)17-4-3-11-22-13-17/h2-8,11,13,18H,1,9-10,12,14H2
InChIKeyGPUUCXAWUUKXHO-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.22
Rot. Bonds8

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

1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one (PubChem CID 157185473) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one
PubChem CID157185473
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one
SMILESC=Cc1ccc(CC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)cc1
InChIInChI=1S/C21H20N4OS/c1-2-15-5-7-16(8-6-15)12-19(26)14-27-21-24-23-20(25(21)18-9-10-18)17-4-3-11-22-13-17/h2-8,11,13,18H,1,9-10,12,14H2
InChIKeyGPUUCXAWUUKXHO-UHFFFAOYSA-N
XLogP4.22
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 27766293
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916350
1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8917538
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8917114
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8917309
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916046
5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922490
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 8916253
1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8917174

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one?
The IUPAC name of 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one (CID 157185473) is 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one.
What is the SMILES notation for 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one?
The canonical SMILES for 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one is C=Cc1ccc(CC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)cc1.
What is the InChIKey of 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one?
The InChIKey is GPUUCXAWUUKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-2-15-5-7-16(8-6-15)12-19(26)14-27-21-24-23-20(25(21)18-9-10-18)17-4-3-11-22-13-17/h2-8,11,13,18H,1,9-10,12,14H2.
What are the key properties of 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one?
1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one has a molecular weight of 376.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one is sourced from PubChem (CID 157185473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).