2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile

C21H18N6 — CID 136627179

IUPAC2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile
SMILESCc1ccccc1C1CCCn2nc(-c3cc4cc(C#N)ncc4[nH]3)nc21
InChIInChI=1S/C21H18N6/c1-13-5-2-3-6-16(13)17-7-4-8-27-21(17)25-20(26-27)18-10-14-9-15(11-22)23-12-19(14)24-18/h2-3,5-6,9-10,12,17,24H,4,7-8H2,1H3
InChIKeyXXQZGTWABSIQEL-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.93
Rot. Bonds2

About 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile

2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile (PubChem CID 136627179) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile
PubChem CID136627179
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile
SMILESCc1ccccc1C1CCCn2nc(-c3cc4cc(C#N)ncc4[nH]3)nc21
InChIInChI=1S/C21H18N6/c1-13-5-2-3-6-16(13)17-7-4-8-27-21(17)25-20(26-27)18-10-14-9-15(11-22)23-12-19(14)24-18/h2-3,5-6,9-10,12,17,24H,4,7-8H2,1H3
InChIKeyXXQZGTWABSIQEL-UHFFFAOYSA-N
XLogP3.93
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile?
The IUPAC name of 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile (CID 136627179) is 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile.
What is the SMILES notation for 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile?
The canonical SMILES for 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile is Cc1ccccc1C1CCCn2nc(-c3cc4cc(C#N)ncc4[nH]3)nc21.
What is the InChIKey of 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile?
The InChIKey is XXQZGTWABSIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-13-5-2-3-6-16(13)17-7-4-8-27-21(17)25-20(26-27)18-10-14-9-15(11-22)23-12-19(14)24-18/h2-3,5-6,9-10,12,17,24H,4,7-8H2,1H3.
What are the key properties of 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile?
2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile has a molecular weight of 354.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile is sourced from PubChem (CID 136627179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).