2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C24H27N5OS — CID 1169663

IUPAC2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)N1CCCc2ccccc21
InChIInChI=1S/C24H27N5OS/c30-22(28-16-6-8-18-7-4-5-11-21(18)28)17-31-24-27-26-23(19-12-14-25-15-13-19)29(24)20-9-2-1-3-10-20/h4-5,7,11-15,20H,1-3,6,8-10,16-17H2
InChIKeyMGYIISOPCZVSCF-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.92
Rot. Bonds5

About 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 1169663) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID1169663
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)N1CCCc2ccccc21
InChIInChI=1S/C24H27N5OS/c30-22(28-16-6-8-18-7-4-5-11-21(18)28)17-31-24-27-26-23(19-12-14-25-15-13-19)29(24)20-9-2-1-3-10-20/h4-5,7,11-15,20H,1-3,6,8-10,16-17H2
InChIKeyMGYIISOPCZVSCF-UHFFFAOYSA-N
XLogP4.92
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 16516737
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2404502
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 39921654
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
1-(2,3-dihydroindol-1-yl)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2081247
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2081573
4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8722591
1-(3,4-dihydro-2H-quinolin-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
CID 43816417
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1169658
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 8722679
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16502774
1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7649009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 1169663) is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)N1CCCc2ccccc21.
What is the InChIKey of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is MGYIISOPCZVSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c30-22(28-16-6-8-18-7-4-5-11-21(18)28)17-31-24-27-26-23(19-12-14-25-15-13-19)29(24)20-9-2-1-3-10-20/h4-5,7,11-15,20H,1-3,6,8-10,16-17H2.
What are the key properties of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 433.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 1169663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).