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

C19H18FN3O2 — CID 27372735

IUPAC(3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1cccc(COC(=O)c2nnn(-c3ccc(C)c(F)c3)c2C)c1
InChIInChI=1S/C19H18FN3O2/c1-12-5-4-6-15(9-12)11-25-19(24)18-14(3)23(22-21-18)16-8-7-13(2)17(20)10-16/h4-10H,11H2,1-3H3
InChIKeyJMXUSKRGPMATGC-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.69
Rot. Bonds4

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

(3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27372735) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27372735
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name(3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1cccc(COC(=O)c2nnn(-c3ccc(C)c(F)c3)c2C)c1
InChIInChI=1S/C19H18FN3O2/c1-12-5-4-6-15(9-12)11-25-19(24)18-14(3)23(22-21-18)16-8-7-13(2)17(20)10-16/h4-10H,11H2,1-3H3
InChIKeyJMXUSKRGPMATGC-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 (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (CID 27372735) is (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is Cc1cccc(COC(=O)c2nnn(-c3ccc(C)c(F)c3)c2C)c1.
What is the InChIKey of (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is JMXUSKRGPMATGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-12-5-4-6-15(9-12)11-25-19(24)18-14(3)23(22-21-18)16-8-7-13(2)17(20)10-16/h4-10H,11H2,1-3H3.
What are the key properties of (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
(3-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 (3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27372735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).