2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C21H18N6OS — CID 93488549

IUPAC2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1nc2c3ccccc3nc(SCC(=O)N3N=CC[C@H]3c3ccccc3)n2n1
InChIInChI=1S/C21H18N6OS/c1-14-23-20-16-9-5-6-10-17(16)24-21(27(20)25-14)29-13-19(28)26-18(11-12-22-26)15-7-3-2-4-8-15/h2-10,12,18H,11,13H2,1H3/t18-/m0/s1
InChIKeyUWQQKNJEZDTULH-SFHVURJKSA-N
MW402.48 g/mol
LogP3.64
Rot. Bonds4

About 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93488549) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93488549
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1nc2c3ccccc3nc(SCC(=O)N3N=CC[C@H]3c3ccccc3)n2n1
InChIInChI=1S/C21H18N6OS/c1-14-23-20-16-9-5-6-10-17(16)24-21(27(20)25-14)29-13-19(28)26-18(11-12-22-26)15-7-3-2-4-8-15/h2-10,12,18H,11,13H2,1H3/t18-/m0/s1
InChIKeyUWQQKNJEZDTULH-SFHVURJKSA-N
XLogP3.64
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 43864559
2-[[2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93488558
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanol
CID 16584695
2-(4,6-dimethylquinazolin-2-yl)sulfanyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7268873
N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 51318624
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 2950909
N-(3,3-dimethylbutyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 87019247
N-(2-methyl-6-propan-2-ylphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 46683994
N-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 24601199
3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 99798212
1-[2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35364253
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3374268

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 93488549) is 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is Cc1nc2c3ccccc3nc(SCC(=O)N3N=CC[C@H]3c3ccccc3)n2n1.
What is the InChIKey of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is UWQQKNJEZDTULH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-14-23-20-16-9-5-6-10-17(16)24-21(27(20)25-14)29-13-19(28)26-18(11-12-22-26)15-7-3-2-4-8-15/h2-10,12,18H,11,13H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 402.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93488549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).