2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine

C10H9N7 — CID 802375

IUPAC2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine
SMILESNc1nc(-n2cnnc2)nn1-c1ccccc1
InChIInChI=1S/C10H9N7/c11-9-14-10(16-6-12-13-7-16)15-17(9)8-4-2-1-3-5-8/h1-7H,(H2,11,14,15)
InChIKeyVLYLPWAKFIJSMK-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.43
Rot. Bonds2

About 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine

2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine (PubChem CID 802375) has the molecular formula C10H9N7 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine
PubChem CID802375
Molecular FormulaC10H9N7
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine
SMILESNc1nc(-n2cnnc2)nn1-c1ccccc1
InChIInChI=1S/C10H9N7/c11-9-14-10(16-6-12-13-7-16)15-17(9)8-4-2-1-3-5-8/h1-7H,(H2,11,14,15)
InChIKeyVLYLPWAKFIJSMK-UHFFFAOYSA-N
XLogP0.43
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine (CID 802375) is 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine is Nc1nc(-n2cnnc2)nn1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine?
The InChIKey is VLYLPWAKFIJSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7/c11-9-14-10(16-6-12-13-7-16)15-17(9)8-4-2-1-3-5-8/h1-7H,(H2,11,14,15).
What are the key properties of 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine?
2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine has a molecular weight of 227.23 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(1,2,4-triazol-4-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 802375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).