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

C21H22N4OS — CID 8722760

IUPAC2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)cc1
InChIInChI=1S/C21H22N4OS/c1-14(2)15-3-5-16(6-4-15)19(26)13-27-21-24-23-20(25(21)18-7-8-18)17-9-11-22-12-10-17/h3-6,9-12,14,18H,7-8,13H2,1-2H3
InChIKeyKEGJPXGEQDCDDY-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.77
Rot. Bonds7

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

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 8722760) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
PubChem CID8722760
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)cc1
InChIInChI=1S/C21H22N4OS/c1-14(2)15-3-5-16(6-4-15)19(26)13-27-21-24-23-20(25(21)18-7-8-18)17-9-11-22-12-10-17/h3-6,9-12,14,18H,7-8,13H2,1-2H3
InChIKeyKEGJPXGEQDCDDY-UHFFFAOYSA-N
XLogP4.77
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-[4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 8722614
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 8722757
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8722781
6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 8722859
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 41182839
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 41183272
methyl 4-[[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8722497
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8631279
1-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7894963
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8722826
methyl (2S,3R)-2-[[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631281
1-(4-butylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8917538

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone (CID 8722760) is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is KEGJPXGEQDCDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14(2)15-3-5-16(6-4-15)19(26)13-27-21-24-23-20(25(21)18-7-8-18)17-9-11-22-12-10-17/h3-6,9-12,14,18H,7-8,13H2,1-2H3.
What are the key properties of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 378.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 8722760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).