N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C20H20F3N5O — CID 46438173

IUPACN-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCN(CCCNC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1)c1ccccc1
InChIInChI=1S/C20H20F3N5O/c1-27(15-8-3-2-4-9-15)13-7-12-24-19(29)17-14-28(26-25-17)18-11-6-5-10-16(18)20(21,22)23/h2-6,8-11,14H,7,12-13H2,1H3,(H,24,29)
InChIKeyRIFUVHFLQFPZCA-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.54
Rot. Bonds7

About N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 46438173) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID46438173
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC NameN-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCN(CCCNC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1)c1ccccc1
InChIInChI=1S/C20H20F3N5O/c1-27(15-8-3-2-4-9-15)13-7-12-24-19(29)17-14-28(26-25-17)18-11-6-5-10-16(18)20(21,22)23/h2-6,8-11,14H,7,12-13H2,1H3,(H,24,29)
InChIKeyRIFUVHFLQFPZCA-UHFFFAOYSA-N
XLogP3.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908
methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
CID 30886971
1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 112819484
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819552
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119575873
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876078
N-[4-(N-methylanilino)butyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119861961
N-benzyl-N-cyclopropyl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547209
N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819481
N-[3-(N-methylanilino)propyl]pyridine-2-carboxamide
CID 31316694
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 46438173) is N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is CN(CCCNC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is RIFUVHFLQFPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-27(15-8-3-2-4-9-15)13-7-12-24-19(29)17-14-28(26-25-17)18-11-6-5-10-16(18)20(21,22)23/h2-6,8-11,14H,7,12-13H2,1H3,(H,24,29).
What are the key properties of N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 46438173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).