(2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate

C19H18FN3O2 — CID 27372738

IUPAC(2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccccc3C)c2C)cc1F
InChIInChI=1S/C19H18FN3O2/c1-12-6-4-5-7-15(12)11-25-19(24)18-14(3)23(22-21-18)16-9-8-13(2)17(20)10-16/h4-10H,11H2,1-3H3
InChIKeyKVWVBBRYMAFHAB-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.69
Rot. Bonds4

About (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate

(2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27372738) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27372738
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name(2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccccc3C)c2C)cc1F
InChIInChI=1S/C19H18FN3O2/c1-12-6-4-5-7-15(12)11-25-19(24)18-14(3)23(22-21-18)16-9-8-13(2)17(20)10-16/h4-10H,11H2,1-3H3
InChIKeyKVWVBBRYMAFHAB-UHFFFAOYSA-N
XLogP3.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (CID 27372738) is (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nnc(C(=O)OCc3ccccc3C)c2C)cc1F.
What is the InChIKey of (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is KVWVBBRYMAFHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-12-6-4-5-7-15(12)11-25-19(24)18-14(3)23(22-21-18)16-9-8-13(2)17(20)10-16/h4-10H,11H2,1-3H3.
What are the key properties of (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
(2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27372738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).