5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C19H18F3N5O — CID 15988266

IUPAC5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(Cc3cccc(C(F)(F)F)c3)c2N)c(C)c1
InChIInChI=1S/C19H18F3N5O/c1-11-6-7-15(12(2)8-11)24-18(28)16-17(23)27(26-25-16)10-13-4-3-5-14(9-13)19(20,21)22/h3-9H,10,23H2,1-2H3,(H,24,28)
InChIKeyPKBNOPZFKVQHNO-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.80
Rot. Bonds4

About 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 15988266) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID15988266
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(Cc3cccc(C(F)(F)F)c3)c2N)c(C)c1
InChIInChI=1S/C19H18F3N5O/c1-11-6-7-15(12(2)8-11)24-18(28)16-17(23)27(26-25-16)10-13-4-3-5-14(9-13)19(20,21)22/h3-9H,10,23H2,1-2H3,(H,24,28)
InChIKeyPKBNOPZFKVQHNO-UHFFFAOYSA-N
XLogP3.80
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 15988266) is 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(Cc3cccc(C(F)(F)F)c3)c2N)c(C)c1.
What is the InChIKey of 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is PKBNOPZFKVQHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-11-6-7-15(12(2)8-11)24-18(28)16-17(23)27(26-25-16)10-13-4-3-5-14(9-13)19(20,21)22/h3-9H,10,23H2,1-2H3,(H,24,28).
What are the key properties of 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 389.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,4-dimethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 15988266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).