1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

C22H18F3N5O — CID 118327155

IUPAC1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESC=C(/C=C\C=C/C)COc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C22H18F3N5O/c1-4-5-6-7-14(2)13-31-20-9-8-15(10-16(20)22(23,24)25)17-11-19-21(18(12-26)27-17)28-29-30(19)3/h4-11H,2,13H2,1,3H3/b5-4-,7-6-
InChIKeyYIXYNPNIYSVHHC-RZSVFLSASA-N
MW425.41 g/mol
LogP4.99
Rot. Bonds6

About 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 118327155) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID118327155
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESC=C(/C=C\C=C/C)COc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C22H18F3N5O/c1-4-5-6-7-14(2)13-31-20-9-8-15(10-16(20)22(23,24)25)17-11-19-21(18(12-26)27-17)28-29-30(19)3/h4-11H,2,13H2,1,3H3/b5-4-,7-6-
InChIKeyYIXYNPNIYSVHHC-RZSVFLSASA-N
XLogP4.99
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53330901
1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 86673358
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
1-methyl-6-[4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53329870
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-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 67298894
6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 67294151
1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 67294299
2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate
CID 89137077
6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
CID 67100942
6-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
CID 25204269
6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958401

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 118327155) is 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is C=C(/C=C\C=C/C)COc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is YIXYNPNIYSVHHC-RZSVFLSASA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-4-5-6-7-14(2)13-31-20-9-8-15(10-16(20)22(23,24)25)17-11-19-21(18(12-26)27-17)28-29-30(19)3/h4-11H,2,13H2,1,3H3/b5-4-,7-6-.
What are the key properties of 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 425.41 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 118327155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).