2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride

C22H28ClN7O2 — CID 158302674

IUPAC2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCCN(C)CC(=O)N(C)C.Cl
InChIInChI=1S/C22H27N7O2.ClH/c1-15-11-16(17-12-19-22(18(13-23)24-17)25-26-29(19)5)7-8-20(15)31-10-6-9-28(4)14-21(30)27(2)3;/h7-8,11-12H,6,9-10,14H2,1-5H3;1H
InChIKeyAHYAWVPRWXNBHA-UHFFFAOYSA-N
MW457.97 g/mol
LogP2.42
Rot. Bonds8

About 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride

2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride (PubChem CID 158302674) has the molecular formula C22H28ClN7O2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride
PubChem CID158302674
Molecular FormulaC22H28ClN7O2
Molecular Weight457.97 g/mol
Exact Mass457.20
IUPAC Name2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCCN(C)CC(=O)N(C)C.Cl
InChIInChI=1S/C22H27N7O2.ClH/c1-15-11-16(17-12-19-22(18(13-23)24-17)25-26-29(19)5)7-8-20(15)31-10-6-9-28(4)14-21(30)27(2)3;/h7-8,11-12H,6,9-10,14H2,1-5H3;1H
InChIKeyAHYAWVPRWXNBHA-UHFFFAOYSA-N
XLogP2.42
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide
CID 70958546
2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate
CID 89137077
6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958401
6-[4-(3-hydroxypropyl)-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958475
2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
CID 53328239
1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 89137086
1-methyl-6-[3-methyl-4-[3-(methylamino)propyl]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 70958584
6-[4-[2-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958424
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
6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
CID 67100942
N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylpropanamide
CID 67388254
1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53330901

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride?
The IUPAC name of 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride (CID 158302674) is 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride.
What is the SMILES notation for 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride?
The canonical SMILES for 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride is Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCCN(C)CC(=O)N(C)C.Cl.
What is the InChIKey of 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride?
The InChIKey is AHYAWVPRWXNBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2.ClH/c1-15-11-16(17-12-19-22(18(13-23)24-17)25-26-29(19)5)7-8-20(15)31-10-6-9-28(4)14-21(30)27(2)3;/h7-8,11-12H,6,9-10,14H2,1-5H3;1H.
What are the key properties of 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride?
2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride has a molecular weight of 457.97 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride is sourced from PubChem (CID 158302674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).