1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

C17H15N5O — CID 89137086

IUPAC1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1CCC=O
InChIInChI=1S/C17H15N5O/c1-11-8-13(6-5-12(11)4-3-7-23)14-9-16-17(15(10-18)19-14)20-21-22(16)2/h5-9H,3-4H2,1-2H3
InChIKeyQMQMVXKGFPGHDD-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.34
Rot. Bonds4

About 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 89137086) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID89137086
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1CCC=O
InChIInChI=1S/C17H15N5O/c1-11-8-13(6-5-12(11)4-3-7-23)14-9-16-17(15(10-18)19-14)20-21-22(16)2/h5-9H,3-4H2,1-2H3
InChIKeyQMQMVXKGFPGHDD-UHFFFAOYSA-N
XLogP2.34
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 86673358
6-[4-(3-hydroxypropyl)-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958475
1-methyl-6-[3-methyl-4-[3-(methylamino)propyl]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 70958584
2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate
CID 89137077
2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide
CID 70958546
2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride
CID 158302674
6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958401
1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53330901
6-[4-[2-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958424
1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 118327155
1-methyl-6-[4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53329870
N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 159579788

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 89137086) is 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1CCC=O.
What is the InChIKey of 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is QMQMVXKGFPGHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-11-8-13(6-5-12(11)4-3-7-23)14-9-16-17(15(10-18)19-14)20-21-22(16)2/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 305.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 89137086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).