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

C11H9N7O — CID 5304658

IUPACN-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccccc1)c1nc(-n2cnnc2)n[nH]1
InChIInChI=1S/C11H9N7O/c19-10(14-8-4-2-1-3-5-8)9-15-11(17-16-9)18-6-12-13-7-18/h1-7H,(H,14,19)(H,15,16,17)
InChIKeyCYSBABJRRVVILJ-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.64
Rot. Bonds3

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

N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 5304658) has the molecular formula C11H9N7O and a molecular weight of 255.24 g/mol. Its IUPAC name is N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID5304658
Molecular FormulaC11H9N7O
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC NameN-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccccc1)c1nc(-n2cnnc2)n[nH]1
InChIInChI=1S/C11H9N7O/c19-10(14-8-4-2-1-3-5-8)9-15-11(17-16-9)18-6-12-13-7-18/h1-7H,(H,14,19)(H,15,16,17)
InChIKeyCYSBABJRRVVILJ-UHFFFAOYSA-N
XLogP0.64
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 5304658) is N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1ccccc1)c1nc(-n2cnnc2)n[nH]1.
What is the InChIKey of N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CYSBABJRRVVILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O/c19-10(14-8-4-2-1-3-5-8)9-15-11(17-16-9)18-6-12-13-7-18/h1-7H,(H,14,19)(H,15,16,17).
What are the key properties of N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 255.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 5304658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).