N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide

C21H24F3N5O — CID 166695919

IUPACN'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide
SMILESC/N=C(\C)N/C(=C\C=O)c1nnn2c1CCCC2(C)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C21H24F3N5O/c1-13-12-15(21(22,23)24)7-8-16(13)20(3)10-5-6-18-19(27-28-29(18)20)17(9-11-30)26-14(2)25-4/h7-9,11-12H,5-6,10H2,1-4H3,(H,25,26)/b17-9-
InChIKeyRPNAUCHTWIELBD-MFOYZWKCSA-N
MW419.45 g/mol
LogP3.88
Rot. Bonds4

About N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide

N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide (PubChem CID 166695919) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide
PubChem CID166695919
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC NameN'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide
SMILESC/N=C(\C)N/C(=C\C=O)c1nnn2c1CCCC2(C)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C21H24F3N5O/c1-13-12-15(21(22,23)24)7-8-16(13)20(3)10-5-6-18-19(27-28-29(18)20)17(9-11-30)26-14(2)25-4/h7-9,11-12H,5-6,10H2,1-4H3,(H,25,26)/b17-9-
InChIKeyRPNAUCHTWIELBD-MFOYZWKCSA-N
XLogP3.88
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide?
The IUPAC name of N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide (CID 166695919) is N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide.
What is the SMILES notation for N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide?
The canonical SMILES for N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide is C/N=C(\C)N/C(=C\C=O)c1nnn2c1CCCC2(C)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide?
The InChIKey is RPNAUCHTWIELBD-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-13-12-15(21(22,23)24)7-8-16(13)20(3)10-5-6-18-19(27-28-29(18)20)17(9-11-30)26-14(2)25-4/h7-9,11-12H,5-6,10H2,1-4H3,(H,25,26)/b17-9-.
What are the key properties of N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide?
N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide has a molecular weight of 419.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide is sourced from PubChem (CID 166695919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).