1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole

C11H10N6 — CID 86816522

IUPAC1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole
SMILESc1ccc(-n2cnc(Cn3ccnn3)n2)cc1
InChIInChI=1S/C11H10N6/c1-2-4-10(5-3-1)17-9-12-11(14-17)8-16-7-6-13-15-16/h1-7,9H,8H2
InChIKeyOMWKMLCJFOYLSW-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.91
Rot. Bonds3

About 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole

1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole (PubChem CID 86816522) has the molecular formula C11H10N6 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole
PubChem CID86816522
Molecular FormulaC11H10N6
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole
SMILESc1ccc(-n2cnc(Cn3ccnn3)n2)cc1
InChIInChI=1S/C11H10N6/c1-2-4-10(5-3-1)17-9-12-11(14-17)8-16-7-6-13-15-16/h1-7,9H,8H2
InChIKeyOMWKMLCJFOYLSW-UHFFFAOYSA-N
XLogP0.91
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole (CID 86816522) is 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole is c1ccc(-n2cnc(Cn3ccnn3)n2)cc1.
What is the InChIKey of 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole?
The InChIKey is OMWKMLCJFOYLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6/c1-2-4-10(5-3-1)17-9-12-11(14-17)8-16-7-6-13-15-16/h1-7,9H,8H2.
What are the key properties of 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole?
1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole has a molecular weight of 226.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 86816522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).