2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone

C22H24N4OS — CID 8722757

IUPAC2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)c1C
InChIInChI=1S/C22H24N4OS/c1-13-11-14(2)20(16(4)15(13)3)19(27)12-28-22-25-24-21(26(22)18-5-6-18)17-7-9-23-10-8-17/h7-11,18H,5-6,12H2,1-4H3
InChIKeyLRZKROUEJJLSOA-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.88
Rot. Bonds6

About 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone (PubChem CID 8722757) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
PubChem CID8722757
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)c1C
InChIInChI=1S/C22H24N4OS/c1-13-11-14(2)20(16(4)15(13)3)19(27)12-28-22-25-24-21(26(22)18-5-6-18)17-7-9-23-10-8-17/h7-11,18H,5-6,12H2,1-4H3
InChIKeyLRZKROUEJJLSOA-UHFFFAOYSA-N
XLogP4.88
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 8722760
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]-N-prop-2-ynylacetamide
CID 8631279
N-(3-acetamidophenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8722573
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 8722460
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
N-(cyclopropylcarbamoyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8722778
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 8722568
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 8722558
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
methyl 1-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 8722606
N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8722581

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone?
The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone (CID 8722757) is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)c1C.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone?
The InChIKey is LRZKROUEJJLSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-13-11-14(2)20(16(4)15(13)3)19(27)12-28-22-25-24-21(26(22)18-5-6-18)17-7-9-23-10-8-17/h7-11,18H,5-6,12H2,1-4H3.
What are the key properties of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone?
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone has a molecular weight of 392.53 g/mol, XLogP of 4.88, 6 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-(2,3,4,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 8722757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).