4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole

C13H17N3 — CID 58328305

IUPAC4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole
SMILESCc1nnn(-c2ccccc2C(C)C)c1C
InChIInChI=1S/C13H17N3/c1-9(2)12-7-5-6-8-13(12)16-11(4)10(3)14-15-16/h5-9H,1-4H3
InChIKeyBMVFBJDXUZTGJT-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.01
Rot. Bonds2

About 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole

4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole (PubChem CID 58328305) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole.

Molecular Properties

Compound Name4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole
PubChem CID58328305
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole
SMILESCc1nnn(-c2ccccc2C(C)C)c1C
InChIInChI=1S/C13H17N3/c1-9(2)12-7-5-6-8-13(12)16-11(4)10(3)14-15-16/h5-9H,1-4H3
InChIKeyBMVFBJDXUZTGJT-UHFFFAOYSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole?
The IUPAC name of 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole (CID 58328305) is 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole.
What is the SMILES notation for 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole?
The canonical SMILES for 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole is Cc1nnn(-c2ccccc2C(C)C)c1C.
What is the InChIKey of 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole?
The InChIKey is BMVFBJDXUZTGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-9(2)12-7-5-6-8-13(12)16-11(4)10(3)14-15-16/h5-9H,1-4H3.
What are the key properties of 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole?
4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole has a molecular weight of 215.30 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-(2-propan-2-ylphenyl)triazole is sourced from PubChem (CID 58328305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).