6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one

C21H19N5O2S — CID 8722859

IUPAC6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)ccc2N1
InChIInChI=1S/C21H19N5O2S/c27-18(15-1-5-17-14(11-15)2-6-19(28)23-17)12-29-21-25-24-20(26(21)16-3-4-16)13-7-9-22-10-8-13/h1,5,7-11,16H,2-4,6,12H2,(H,23,28)
InChIKeyBTCVPTKCARHZLU-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.53
Rot. Bonds6

About 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 8722859) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID8722859
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)ccc2N1
InChIInChI=1S/C21H19N5O2S/c27-18(15-1-5-17-14(11-15)2-6-19(28)23-17)12-29-21-25-24-20(26(21)16-3-4-16)13-7-9-22-10-8-13/h1,5,7-11,16H,2-4,6,12H2,(H,23,28)
InChIKeyBTCVPTKCARHZLU-UHFFFAOYSA-N
XLogP3.53
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

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
5-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 135665517
6-[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]-3,4-dihydro-1H-quinolin-2-one
CID 14207317
6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 9456238
6-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 25382223
4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8722591
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 8722757
6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 17447988
6-(2-phenylsulfanylacetyl)-3,4-dihydro-1H-quinolin-2-one
CID 2801269
3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 39537580
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 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) is 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)ccc2N1.
What is the InChIKey of 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BTCVPTKCARHZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-18(15-1-5-17-14(11-15)2-6-19(28)23-17)12-29-21-25-24-20(26(21)16-3-4-16)13-7-9-22-10-8-13/h1,5,7-11,16H,2-4,6,12H2,(H,23,28).
What are the key properties of 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 405.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 8722859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).