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

C21H21N7O — CID 16649473

IUPAC1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide
SMILESCc1ccc(C)c(-n2nnc(C(=O)Nc3ccc(-n4nncc4C)cc3)c2C)c1
InChIInChI=1S/C21H21N7O/c1-13-5-6-14(2)19(11-13)28-16(4)20(24-26-28)21(29)23-17-7-9-18(10-8-17)27-15(3)12-22-25-27/h5-12H,1-4H3,(H,23,29)
InChIKeyHKHRRGRPLWKWIX-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.33
Rot. Bonds4

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

1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide (PubChem CID 16649473) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide
PubChem CID16649473
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide
SMILESCc1ccc(C)c(-n2nnc(C(=O)Nc3ccc(-n4nncc4C)cc3)c2C)c1
InChIInChI=1S/C21H21N7O/c1-13-5-6-14(2)19(11-13)28-16(4)20(24-26-28)21(29)23-17-7-9-18(10-8-17)27-15(3)12-22-25-27/h5-12H,1-4H3,(H,23,29)
InChIKeyHKHRRGRPLWKWIX-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
N-(5-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 2141051
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
N-(2,4-dimethylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150262
1-(2-chloro-5-methylphenyl)-N-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 9152359
N-(4-bromophenyl)-4-(5-methyltriazol-1-yl)benzamide
CID 16648820
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
N-(3,4-dimethylphenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246289
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2150290
N-(2,4-dimethylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
CID 2150249
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
5-methyl-1-(4-methylphenyl)-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)triazole-4-carboxamide
CID 86843572

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide (CID 16649473) is 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide is Cc1ccc(C)c(-n2nnc(C(=O)Nc3ccc(-n4nncc4C)cc3)c2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide?
The InChIKey is HKHRRGRPLWKWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-13-5-6-14(2)19(11-13)28-16(4)20(24-26-28)21(29)23-17-7-9-18(10-8-17)27-15(3)12-22-25-27/h5-12H,1-4H3,(H,23,29).
What are the key properties of 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide?
1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 16649473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).