1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H24N4OS — CID 8917538

IUPAC1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)cc1
InChIInChI=1S/C22H24N4OS/c1-2-3-5-16-7-9-17(10-8-16)20(27)15-28-22-25-24-21(26(22)19-11-12-19)18-6-4-13-23-14-18/h4,6-10,13-14,19H,2-3,5,11-12,15H2,1H3
InChIKeyQEISKXAJMLXOET-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.99
Rot. Bonds9

About 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 8917538) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID8917538
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)cc1
InChIInChI=1S/C22H24N4OS/c1-2-3-5-16-7-9-17(10-8-16)20(27)15-28-22-25-24-21(26(22)19-11-12-19)18-6-4-13-23-14-18/h4,6-10,13-14,19H,2-3,5,11-12,15H2,1H3
InChIKeyQEISKXAJMLXOET-UHFFFAOYSA-N
XLogP4.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7649258
1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8917174
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]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8917191
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 8917372
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8917309
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]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one
CID 157185473
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916350
5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922490
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 8722760

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 8917538) is 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QEISKXAJMLXOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-2-3-5-16-7-9-17(10-8-16)20(27)15-28-22-25-24-21(26(22)19-11-12-19)18-6-4-13-23-14-18/h4,6-10,13-14,19H,2-3,5,11-12,15H2,1H3.
What are the key properties of 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 392.53 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 8917538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).