5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide

C20H23N5O — CID 3240061

IUPAC5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide
SMILESCc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1
InChIInChI=1S/C20H23N5O/c1-13-4-6-16(7-5-13)8-9-22-20(26)18-19(21)25(24-23-18)17-11-14(2)10-15(3)12-17/h4-7,10-12H,8-9,21H2,1-3H3,(H,22,26)
InChIKeyWAYGHHBCCOXYCJ-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.75
Rot. Bonds5

About 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide

5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide (PubChem CID 3240061) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide
PubChem CID3240061
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide
SMILESCc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1
InChIInChI=1S/C20H23N5O/c1-13-4-6-16(7-5-13)8-9-22-20(26)18-19(21)25(24-23-18)17-11-14(2)10-15(3)12-17/h4-7,10-12H,8-9,21H2,1-3H3,(H,22,26)
InChIKeyWAYGHHBCCOXYCJ-UHFFFAOYSA-N
XLogP2.75
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide (CID 3240061) is 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide is Cc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1.
What is the InChIKey of 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is WAYGHHBCCOXYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13-4-6-16(7-5-13)8-9-22-20(26)18-19(21)25(24-23-18)17-11-14(2)10-15(3)12-17/h4-7,10-12H,8-9,21H2,1-3H3,(H,22,26).
What are the key properties of 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide?
5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,5-dimethylphenyl)-N-[2-(4-methylphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 3240061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).