(E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide

C15H22F3N5O — CID 146097911

IUPAC(E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)Cc1nnc2n1CCCC2C(F)(F)F
InChIInChI=1S/C15H22F3N5O/c1-21(2)8-5-7-13(24)22(3)10-12-19-20-14-11(15(16,17)18)6-4-9-23(12)14/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+
InChIKeySNRDXBOMEZALHV-FNORWQNLSA-N
MW345.37 g/mol
LogP1.79
Rot. Bonds5

About (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide

(E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide (PubChem CID 146097911) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide
PubChem CID146097911
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name(E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)Cc1nnc2n1CCCC2C(F)(F)F
InChIInChI=1S/C15H22F3N5O/c1-21(2)8-5-7-13(24)22(3)10-12-19-20-14-11(15(16,17)18)6-4-9-23(12)14/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+
InChIKeySNRDXBOMEZALHV-FNORWQNLSA-N
XLogP1.79
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide (CID 146097911) is (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide is CN(C)C/C=C/C(=O)N(C)Cc1nnc2n1CCCC2C(F)(F)F.
What is the InChIKey of (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide?
The InChIKey is SNRDXBOMEZALHV-FNORWQNLSA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-21(2)8-5-7-13(24)22(3)10-12-19-20-14-11(15(16,17)18)6-4-9-23(12)14/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide?
(E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide has a molecular weight of 345.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-methyl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]but-2-enamide is sourced from PubChem (CID 146097911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).