4,5-dimethyl-2-phenyltriazole

C10H11N3 — CID 4218395

IUPAC4,5-dimethyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1C
InChIInChI=1S/C10H11N3/c1-8-9(2)12-13(11-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyUZXMIJNWMMWMBV-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.88
Rot. Bonds1

About 4,5-dimethyl-2-phenyltriazole

4,5-dimethyl-2-phenyltriazole (PubChem CID 4218395) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 4,5-dimethyl-2-phenyltriazole.

Molecular Properties

Compound Name4,5-dimethyl-2-phenyltriazole
PubChem CID4218395
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name4,5-dimethyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1C
InChIInChI=1S/C10H11N3/c1-8-9(2)12-13(11-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyUZXMIJNWMMWMBV-UHFFFAOYSA-N
XLogP1.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-phenyltriazole?
The IUPAC name of 4,5-dimethyl-2-phenyltriazole (CID 4218395) is 4,5-dimethyl-2-phenyltriazole.
What is the SMILES notation for 4,5-dimethyl-2-phenyltriazole?
The canonical SMILES for 4,5-dimethyl-2-phenyltriazole is Cc1nn(-c2ccccc2)nc1C.
What is the InChIKey of 4,5-dimethyl-2-phenyltriazole?
The InChIKey is UZXMIJNWMMWMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-8-9(2)12-13(11-8)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 4,5-dimethyl-2-phenyltriazole?
4,5-dimethyl-2-phenyltriazole has a molecular weight of 173.22 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-phenyltriazole is sourced from PubChem (CID 4218395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).