4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile

C15H17N5 — CID 107077422

IUPAC4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCc1nnc2n1CCCC2
InChIInChI=1S/C15H17N5/c1-11-5-6-12(9-16)8-13(11)17-10-15-19-18-14-4-2-3-7-20(14)15/h5-6,8,17H,2-4,7,10H2,1H3
InChIKeyKKQWKDBIERGBIF-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.41
Rot. Bonds3

About 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile

4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile (PubChem CID 107077422) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile
PubChem CID107077422
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCc1nnc2n1CCCC2
InChIInChI=1S/C15H17N5/c1-11-5-6-12(9-16)8-13(11)17-10-15-19-18-14-4-2-3-7-20(14)15/h5-6,8,17H,2-4,7,10H2,1H3
InChIKeyKKQWKDBIERGBIF-UHFFFAOYSA-N
XLogP2.41
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile with MolForge

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Related Compounds

4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile
CID 133466059
5-bromo-2-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077205
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796
1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 49287329
5,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridazin-3-amine
CID 133488550
2,5-dichloro-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107076942
2-chloro-6-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077638
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009
2-bromo-5-chloro-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077673
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 133382980
5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 75508417

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile (CID 107077422) is 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile is Cc1ccc(C#N)cc1NCc1nnc2n1CCCC2.
What is the InChIKey of 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile?
The InChIKey is KKQWKDBIERGBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-11-5-6-12(9-16)8-13(11)17-10-15-19-18-14-4-2-3-7-20(14)15/h5-6,8,17H,2-4,7,10H2,1H3.
What are the key properties of 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile?
4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile has a molecular weight of 267.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 107077422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).