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

C21H21N7O — CID 38313943

IUPAC2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)Nc3cccc(-c4nncn4C)c3)n2)c(C)c1
InChIInChI=1S/C21H21N7O/c1-13-8-9-18(14(2)10-13)28-25-15(3)19(26-28)21(29)23-17-7-5-6-16(11-17)20-24-22-12-27(20)4/h5-12H,1-4H3,(H,23,29)
InChIKeyKOCVIAWQTXJLFD-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.24
Rot. Bonds4

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

2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide (PubChem CID 38313943) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide
PubChem CID38313943
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)Nc3cccc(-c4nncn4C)c3)n2)c(C)c1
InChIInChI=1S/C21H21N7O/c1-13-8-9-18(14(2)10-13)28-25-15(3)19(26-28)21(29)23-17-7-5-6-16(11-17)20-24-22-12-27(20)4/h5-12H,1-4H3,(H,23,29)
InChIKeyKOCVIAWQTXJLFD-UHFFFAOYSA-N
XLogP3.24
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-dimethylphenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 46806969
methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 30847810
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
2-(2,4-dimethylphenyl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyltriazole-4-carboxamide
CID 34870555
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
N-(4-chloro-2-methylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8569599
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide
CID 122137616
2-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide;hydrochloride
CID 119293663
4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
CID 38313833
4-chloro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 43070910
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733395
3,5-dimethoxy-4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39263384

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide (CID 38313943) is 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)Nc3cccc(-c4nncn4C)c3)n2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide?
The InChIKey is KOCVIAWQTXJLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-13-8-9-18(14(2)10-13)28-25-15(3)19(26-28)21(29)23-17-7-5-6-16(11-17)20-24-22-12-27(20)4/h5-12H,1-4H3,(H,23,29).
What are the key properties of 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide?
2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 38313943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).