4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole

C11H10N6 — CID 174443356

IUPAC4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole
SMILESCc1ccc(C2(c3cn[nH]n3)C=NN=N2)cc1
InChIInChI=1S/C11H10N6/c1-8-2-4-9(5-3-8)11(7-13-17-15-11)10-6-12-16-14-10/h2-7H,1H3,(H,12,14,16)
InChIKeyXDCKITNOMGXLNV-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.81
Rot. Bonds2

About 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole

4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole (PubChem CID 174443356) has the molecular formula C11H10N6 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole
PubChem CID174443356
Molecular FormulaC11H10N6
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole
SMILESCc1ccc(C2(c3cn[nH]n3)C=NN=N2)cc1
InChIInChI=1S/C11H10N6/c1-8-2-4-9(5-3-8)11(7-13-17-15-11)10-6-12-16-14-10/h2-7H,1H3,(H,12,14,16)
InChIKeyXDCKITNOMGXLNV-UHFFFAOYSA-N
XLogP1.81
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole?
The IUPAC name of 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole (CID 174443356) is 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole.
What is the SMILES notation for 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole?
The canonical SMILES for 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole is Cc1ccc(C2(c3cn[nH]n3)C=NN=N2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole?
The InChIKey is XDCKITNOMGXLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6/c1-8-2-4-9(5-3-8)11(7-13-17-15-11)10-6-12-16-14-10/h2-7H,1H3,(H,12,14,16).
What are the key properties of 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole?
4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole has a molecular weight of 226.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-(2H-triazol-4-yl)triazole is sourced from PubChem (CID 174443356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).