2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile

C23H20N6 — CID 18425868

IUPAC2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile
SMILESCc1cccc(C)c1CNc1ccc(-n2nc(-c3cccnc3)nc2C#N)cc1
InChIInChI=1S/C23H20N6/c1-16-5-3-6-17(2)21(16)15-26-19-8-10-20(11-9-19)29-22(13-24)27-23(28-29)18-7-4-12-25-14-18/h3-12,14,26H,15H2,1-2H3
InChIKeyMPPQSIBARACONJ-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.43
Rot. Bonds5

About 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile

2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile (PubChem CID 18425868) has the molecular formula C23H20N6 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile
PubChem CID18425868
Molecular FormulaC23H20N6
Molecular Weight380.46 g/mol
Exact Mass380.17
IUPAC Name2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile
SMILESCc1cccc(C)c1CNc1ccc(-n2nc(-c3cccnc3)nc2C#N)cc1
InChIInChI=1S/C23H20N6/c1-16-5-3-6-17(2)21(16)15-26-19-8-10-20(11-9-19)29-22(13-24)27-23(28-29)18-7-4-12-25-14-18/h3-12,14,26H,15H2,1-2H3
InChIKeyMPPQSIBARACONJ-UHFFFAOYSA-N
XLogP4.43
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile
CID 10271083
N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)aniline
CID 18677149
2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carbonitrile
CID 82567404
N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline
CID 18677158
3-(5-methylsulfanyl-1-phenyl-1,2,4-triazol-3-yl)pyridine
CID 134860589
1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile
CID 10299591
5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 82566432
3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile
CID 73212875
1-[4-(2,3-dihydro-1H-inden-2-ylmethylamino)phenyl]-3-pyridin-3-ylpyrazole-5-carbonitrile
CID 18677104
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
1-(4-methylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199168
N-[(4-methylphenyl)methyl]-5-phenyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53045708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile (CID 18425868) is 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile is Cc1cccc(C)c1CNc1ccc(-n2nc(-c3cccnc3)nc2C#N)cc1.
What is the InChIKey of 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile?
The InChIKey is MPPQSIBARACONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6/c1-16-5-3-6-17(2)21(16)15-26-19-8-10-20(11-9-19)29-22(13-24)27-23(28-29)18-7-4-12-25-14-18/h3-12,14,26H,15H2,1-2H3.
What are the key properties of 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile?
2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile has a molecular weight of 380.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 18425868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).