2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H19F3N6OS — CID 5300671

IUPAC2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1cc(Cn2cncn2)cs1
InChIInChI=1S/C24H19F3N6OS/c25-24(26,27)16-4-1-2-5-17(16)33-18-6-3-7-19(34)22(18)21(15(9-28)23(33)29)20-8-14(11-35-20)10-32-13-30-12-31-32/h1-2,4-5,8,11-13,21H,3,6-7,10,29H2
InChIKeyROVZOLFZMWZQII-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.71
Rot. Bonds4

About 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5300671) has the molecular formula C24H19F3N6OS and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID5300671
Molecular FormulaC24H19F3N6OS
Molecular Weight496.52 g/mol
Exact Mass496.13
IUPAC Name2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1cc(Cn2cncn2)cs1
InChIInChI=1S/C24H19F3N6OS/c25-24(26,27)16-4-1-2-5-17(16)33-18-6-3-7-19(34)22(18)21(15(9-28)23(33)29)20-8-14(11-35-20)10-32-13-30-12-31-32/h1-2,4-5,8,11-13,21H,3,6-7,10,29H2
InChIKeyROVZOLFZMWZQII-UHFFFAOYSA-N
XLogP4.71
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126478188
(4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42588866
(4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578851
(4S)-2-amino-5-oxo-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1250867
2-amino-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4523077
2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5299969
(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035530
2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4288389
2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4099357
(4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035865
(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041410
2-amino-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4088101

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5300671) is 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1cc(Cn2cncn2)cs1.
What is the InChIKey of 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ROVZOLFZMWZQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6OS/c25-24(26,27)16-4-1-2-5-17(16)33-18-6-3-7-19(34)22(18)21(15(9-28)23(33)29)20-8-14(11-35-20)10-32-13-30-12-31-32/h1-2,4-5,8,11-13,21H,3,6-7,10,29H2.
What are the key properties of 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 496.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5300671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).