1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole

C10H8N6 — CID 102578792

IUPAC1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole
SMILESc1ncn(-c2ccc(-n3cncn3)cc2)n1
InChIInChI=1S/C10H8N6/c1-2-10(16-8-12-6-14-16)4-3-9(1)15-7-11-5-13-15/h1-8H
InChIKeyNCHJBELAOOWIPK-UHFFFAOYSA-N
MW212.22 g/mol
LogP0.85
Rot. Bonds2

About 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole

1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole (PubChem CID 102578792) has the molecular formula C10H8N6 and a molecular weight of 212.22 g/mol. Its IUPAC name is 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole
PubChem CID102578792
Molecular FormulaC10H8N6
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole
SMILESc1ncn(-c2ccc(-n3cncn3)cc2)n1
InChIInChI=1S/C10H8N6/c1-2-10(16-8-12-6-14-16)4-3-9(1)15-7-11-5-13-15/h1-8H
InChIKeyNCHJBELAOOWIPK-UHFFFAOYSA-N
XLogP0.85
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole (CID 102578792) is 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole is c1ncn(-c2ccc(-n3cncn3)cc2)n1.
What is the InChIKey of 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole?
The InChIKey is NCHJBELAOOWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6/c1-2-10(16-8-12-6-14-16)4-3-9(1)15-7-11-5-13-15/h1-8H.
What are the key properties of 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole?
1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole has a molecular weight of 212.22 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 102578792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).