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

C19H20FN5O — CID 20862585

IUPAC5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(C)c(Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)c1
InChIInChI=1S/C19H20FN5O/c1-12-3-4-13(2)15(9-12)11-25-18(21)17(23-24-25)19(26)22-10-14-5-7-16(20)8-6-14/h3-9H,10-11,21H2,1-2H3,(H,22,26)
InChIKeyFDFXLTDVIYGIPZ-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.59
Rot. Bonds5

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

5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 20862585) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID20862585
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(C)c(Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)c1
InChIInChI=1S/C19H20FN5O/c1-12-3-4-13(2)15(9-12)11-25-18(21)17(23-24-25)19(26)22-10-14-5-7-16(20)8-6-14/h3-9H,10-11,21H2,1-2H3,(H,22,26)
InChIKeyFDFXLTDVIYGIPZ-UHFFFAOYSA-N
XLogP2.59
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide (CID 20862585) is 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide is Cc1ccc(C)c(Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)c1.
What is the InChIKey of 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is FDFXLTDVIYGIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-12-3-4-13(2)15(9-12)11-25-18(21)17(23-24-25)19(26)22-10-14-5-7-16(20)8-6-14/h3-9H,10-11,21H2,1-2H3,(H,22,26).
What are the key properties of 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 20862585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).