(3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate

C20H21N3O2 — CID 43836206

IUPAC(3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate
SMILESCc1cccc(OC(=O)c2nnn(-c3ccc(C(C)C)cc3)c2C)c1
InChIInChI=1S/C20H21N3O2/c1-13(2)16-8-10-17(11-9-16)23-15(4)19(21-22-23)20(24)25-18-7-5-6-14(3)12-18/h5-13H,1-4H3
InChIKeyBUFWXRZPYNXWFN-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.23
Rot. Bonds4

About (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate

(3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate (PubChem CID 43836206) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate
PubChem CID43836206
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate
SMILESCc1cccc(OC(=O)c2nnn(-c3ccc(C(C)C)cc3)c2C)c1
InChIInChI=1S/C20H21N3O2/c1-13(2)16-8-10-17(11-9-16)23-15(4)19(21-22-23)20(24)25-18-7-5-6-14(3)12-18/h5-13H,1-4H3
InChIKeyBUFWXRZPYNXWFN-UHFFFAOYSA-N
XLogP4.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate?
The IUPAC name of (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate (CID 43836206) is (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate.
What is the SMILES notation for (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate?
The canonical SMILES for (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate is Cc1cccc(OC(=O)c2nnn(-c3ccc(C(C)C)cc3)c2C)c1.
What is the InChIKey of (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate?
The InChIKey is BUFWXRZPYNXWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13(2)16-8-10-17(11-9-16)23-15(4)19(21-22-23)20(24)25-18-7-5-6-14(3)12-18/h5-13H,1-4H3.
What are the key properties of (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate?
(3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 43836206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).