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

C9H9N3 — CID 594397

IUPAC4-(4-methylphenyl)-2H-triazole
SMILESCc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C9H9N3/c1-7-2-4-8(5-3-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
InChIKeyZPCIKQLLQORQCV-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.78
Rot. Bonds1

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

4-(4-methylphenyl)-2H-triazole (PubChem CID 594397) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-2H-triazole
PubChem CID594397
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name4-(4-methylphenyl)-2H-triazole
SMILESCc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C9H9N3/c1-7-2-4-8(5-3-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
InChIKeyZPCIKQLLQORQCV-UHFFFAOYSA-N
XLogP1.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2H-triazole?
The IUPAC name of 4-(4-methylphenyl)-2H-triazole (CID 594397) is 4-(4-methylphenyl)-2H-triazole.
What is the SMILES notation for 4-(4-methylphenyl)-2H-triazole?
The canonical SMILES for 4-(4-methylphenyl)-2H-triazole is Cc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2H-triazole?
The InChIKey is ZPCIKQLLQORQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-7-2-4-8(5-3-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12).
What are the key properties of 4-(4-methylphenyl)-2H-triazole?
4-(4-methylphenyl)-2H-triazole has a molecular weight of 159.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2H-triazole is sourced from PubChem (CID 594397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).