N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide

C19H20N6O — CID 95708163

IUPACN-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide
SMILESC[C@@H](c1ccncn1)N(C)C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C19H20N6O/c1-15(17-10-11-20-14-21-17)24(2)19(26)18-13-25(23-22-18)12-6-9-16-7-4-3-5-8-16/h3-11,13-15H,12H2,1-2H3/b9-6+/t15-/m0/s1
InChIKeyWYMNEKBGWANMSO-PPYMECGQSA-N
MW348.41 g/mol
LogP2.61
Rot. Bonds6

About N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide

N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide (PubChem CID 95708163) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide
PubChem CID95708163
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC NameN-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide
SMILESC[C@@H](c1ccncn1)N(C)C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C19H20N6O/c1-15(17-10-11-20-14-21-17)24(2)19(26)18-13-25(23-22-18)12-6-9-16-7-4-3-5-8-16/h3-11,13-15H,12H2,1-2H3/b9-6+/t15-/m0/s1
InChIKeyWYMNEKBGWANMSO-PPYMECGQSA-N
XLogP2.61
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-methyl-3-phenyl-N-[(1S)-1-pyrimidin-4-ylethyl]prop-2-en-1-amine
CID 99950845
1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide
CID 42199626
N-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 25385733
N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 95725024
5-(benzimidazol-1-ylmethyl)-N-methyl-N-[(1R)-1-pyrimidin-4-ylethyl]-1,2-oxazole-3-carboxamide
CID 95194034
N-[(1S)-1-naphthalen-1-ylethyl]-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 42158735
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 95711190
(E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one
CID 141378131
N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 42592532
1-(2-methoxyphenyl)-N-methyl-N-(1-pyrimidin-4-ylethyl)pyrazole-4-carboxamide
CID 70721608
5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-(1-pyrimidin-4-ylethyl)-1,2-oxazole-3-carboxamide
CID 45205519
3-[3-(dimethylamino)pyrazin-2-yl]-N-methyl-N-[(1R)-1-pyrimidin-4-ylethyl]benzamide
CID 125440550

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide (CID 95708163) is N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide is C[C@@H](c1ccncn1)N(C)C(=O)c1cn(C/C=C/c2ccccc2)nn1.
What is the InChIKey of N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide?
The InChIKey is WYMNEKBGWANMSO-PPYMECGQSA-N. The full InChI is InChI=1S/C19H20N6O/c1-15(17-10-11-20-14-21-17)24(2)19(26)18-13-25(23-22-18)12-6-9-16-7-4-3-5-8-16/h3-11,13-15H,12H2,1-2H3/b9-6+/t15-/m0/s1.
What are the key properties of N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide?
N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide is sourced from PubChem (CID 95708163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).