N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

C12H11N7O — CID 39890547

IUPACN-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2nc(-n3cnnc3)n[nH]2)cc1
InChIInChI=1S/C12H11N7O/c1-8-2-4-9(5-3-8)15-11(20)10-16-12(18-17-10)19-6-13-14-7-19/h2-7H,1H3,(H,15,20)(H,16,17,18)
InChIKeyFJIOOQKXUCWKPA-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.95
Rot. Bonds3

About N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 39890547) has the molecular formula C12H11N7O and a molecular weight of 269.27 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID39890547
Molecular FormulaC12H11N7O
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC NameN-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2nc(-n3cnnc3)n[nH]2)cc1
InChIInChI=1S/C12H11N7O/c1-8-2-4-9(5-3-8)15-11(20)10-16-12(18-17-10)19-6-13-14-7-19/h2-7H,1H3,(H,15,20)(H,16,17,18)
InChIKeyFJIOOQKXUCWKPA-UHFFFAOYSA-N
XLogP0.95
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 39890547) is N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is Cc1ccc(NC(=O)c2nc(-n3cnnc3)n[nH]2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is FJIOOQKXUCWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O/c1-8-2-4-9(5-3-8)15-11(20)10-16-12(18-17-10)19-6-13-14-7-19/h2-7H,1H3,(H,15,20)(H,16,17,18).
What are the key properties of N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 269.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 39890547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).