[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C23H19FN4OS — CID 55513033

IUPAC[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc2c(c1)CCCN2C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C23H19FN4OS/c1-15-9-10-19-16(13-15)5-3-11-27(19)23(29)21-25-22(20-8-4-12-30-20)28(26-21)18-7-2-6-17(24)14-18/h2,4,6-10,12-14H,3,5,11H2,1H3
InChIKeyUYPRSAWPNDJYKN-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.04
Rot. Bonds3

About [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 55513033) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID55513033
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc2c(c1)CCCN2C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C23H19FN4OS/c1-15-9-10-19-16(13-15)5-3-11-27(19)23(29)21-25-22(20-8-4-12-30-20)28(26-21)18-7-2-6-17(24)14-18/h2,4,6-10,12-14H,3,5,11H2,1H3
InChIKeyUYPRSAWPNDJYKN-UHFFFAOYSA-N
XLogP5.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119594850
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356924
[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33179880
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650419
(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 18281820
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396950
1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55599770
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55513436
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814687

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 55513033) is [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1ccc2c(c1)CCCN2C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is UYPRSAWPNDJYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-15-9-10-19-16(13-15)5-3-11-27(19)23(29)21-25-22(20-8-4-12-30-20)28(26-21)18-7-2-6-17(24)14-18/h2,4,6-10,12-14H,3,5,11H2,1H3.
What are the key properties of [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 418.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 55513033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).