2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H15ClN6O — CID 4170774

IUPAC2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)C1c1ccccc1Cl
InChIInChI=1S/C18H15ClN6O/c19-12-5-2-1-4-10(12)15-11(8-20)17(21)25(18-22-9-23-24-18)13-6-3-7-14(26)16(13)15/h1-2,4-5,9,15H,3,6-7,21H2,(H,22,23,24)
InChIKeyQXDXWPFPFVDXFP-UHFFFAOYSA-N
MW366.81 g/mol
LogP2.76
Rot. Bonds2

About 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4170774) has the molecular formula C18H15ClN6O and a molecular weight of 366.81 g/mol. Its IUPAC name is 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4170774
Molecular FormulaC18H15ClN6O
Molecular Weight366.81 g/mol
Exact Mass366.10
IUPAC Name2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)C1c1ccccc1Cl
InChIInChI=1S/C18H15ClN6O/c19-12-5-2-1-4-10(12)15-11(8-20)17(21)25(18-22-9-23-24-18)13-6-3-7-14(26)16(13)15/h1-2,4-5,9,15H,3,6-7,21H2,(H,22,23,24)
InChIKeyQXDXWPFPFVDXFP-UHFFFAOYSA-N
XLogP2.76
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-amino-4-(2-chlorophenyl)-5-oxo-7-phenyl-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4113979
(4S,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92849077
(4S,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024712
(4R)-2-amino-1-(4-chlorophenyl)-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844192
2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23969940
(4R)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25301031
(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25301032
(4S)-2-amino-4-(2,4-dichlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267131
(4R)-2-amino-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40559445
(4S)-2-amino-1-(2-fluorophenyl)-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1008140
(4S)-2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 714325

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4170774) is 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)C1c1ccccc1Cl.
What is the InChIKey of 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QXDXWPFPFVDXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O/c19-12-5-2-1-4-10(12)15-11(8-20)17(21)25(18-22-9-23-24-18)13-6-3-7-14(26)16(13)15/h1-2,4-5,9,15H,3,6-7,21H2,(H,22,23,24).
What are the key properties of 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 366.81 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4170774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).