5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

C17H14F3N5O — CID 3340803

IUPAC5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCc1cccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)c1
InChIInChI=1S/C17H14F3N5O/c1-10-4-2-6-12(8-10)22-16(26)14-15(21)25(24-23-14)13-7-3-5-11(9-13)17(18,19)20/h2-9H,21H2,1H3,(H,22,26)
InChIKeyMXCWRWBCPXXZNW-UHFFFAOYSA-N
MW361.33 g/mol
LogP3.43
Rot. Bonds3

About 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 3340803) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID3340803
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCc1cccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)c1
InChIInChI=1S/C17H14F3N5O/c1-10-4-2-6-12(8-10)22-16(26)14-15(21)25(24-23-14)13-7-3-5-11(9-13)17(18,19)20/h2-9H,21H2,1H3,(H,22,26)
InChIKeyMXCWRWBCPXXZNW-UHFFFAOYSA-N
XLogP3.43
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 3340803) is 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is Cc1cccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)c1.
What is the InChIKey of 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is MXCWRWBCPXXZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c1-10-4-2-6-12(8-10)22-16(26)14-15(21)25(24-23-14)13-7-3-5-11(9-13)17(18,19)20/h2-9H,21H2,1H3,(H,22,26).
What are the key properties of 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 361.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 3340803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).