N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

C12H11N7O — CID 1473649

IUPACN-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1n[nH]c(Cn2cncn2)n1
InChIInChI=1S/C12H11N7O/c20-12(15-9-4-2-1-3-5-9)11-16-10(17-18-11)6-19-8-13-7-14-19/h1-5,7-8H,6H2,(H,15,20)(H,16,17,18)
InChIKeyYUEYNGCSXFERPR-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.70
Rot. Bonds4

About N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 1473649) has the molecular formula C12H11N7O and a molecular weight of 269.27 g/mol. Its IUPAC name is N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID1473649
Molecular FormulaC12H11N7O
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC NameN-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1n[nH]c(Cn2cncn2)n1
InChIInChI=1S/C12H11N7O/c20-12(15-9-4-2-1-3-5-9)11-16-10(17-18-11)6-19-8-13-7-14-19/h1-5,7-8H,6H2,(H,15,20)(H,16,17,18)
InChIKeyYUEYNGCSXFERPR-UHFFFAOYSA-N
XLogP0.70
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 1473649) is N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1ccccc1)c1n[nH]c(Cn2cncn2)n1.
What is the InChIKey of N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is YUEYNGCSXFERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O/c20-12(15-9-4-2-1-3-5-9)11-16-10(17-18-11)6-19-8-13-7-14-19/h1-5,7-8H,6H2,(H,15,20)(H,16,17,18).
What are the key properties of N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 269.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 1473649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).