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

C21H25N7O2 — CID 70958546

IUPAC2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCCNCC(=O)N(C)C
InChIInChI=1S/C21H25N7O2/c1-14-10-15(16-11-18-21(17(12-22)24-16)25-26-28(18)4)6-7-19(14)30-9-5-8-23-13-20(29)27(2)3/h6-7,10-11,23H,5,8-9,13H2,1-4H3
InChIKeyYVOROEMRWGDCKM-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.66
Rot. Bonds8

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

2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide (PubChem CID 70958546) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide
PubChem CID70958546
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCCNCC(=O)N(C)C
InChIInChI=1S/C21H25N7O2/c1-14-10-15(16-11-18-21(17(12-22)24-16)25-26-28(18)4)6-7-19(14)30-9-5-8-23-13-20(29)27(2)3/h6-7,10-11,23H,5,8-9,13H2,1-4H3
InChIKeyYVOROEMRWGDCKM-UHFFFAOYSA-N
XLogP1.66
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
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]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride
CID 158302674
2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate
CID 89137077
1-methyl-6-[3-methyl-4-[3-(methylamino)propyl]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 70958584
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-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 89137086
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
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
1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53330901
1-methyl-6-[4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53329870
6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 53329698

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide (CID 70958546) is 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide is Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCCNCC(=O)N(C)C.
What is the InChIKey of 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide?
The InChIKey is YVOROEMRWGDCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14-10-15(16-11-18-21(17(12-22)24-16)25-26-28(18)4)6-7-19(14)30-9-5-8-23-13-20(29)27(2)3/h6-7,10-11,23H,5,8-9,13H2,1-4H3.
What are the key properties of 2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide?
2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide has a molecular weight of 407.48 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 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]propylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 70958546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).