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

C19H19N3O3 — CID 42585435

IUPAC(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C19H19N3O3/c1-13-5-4-6-15(11-13)12-25-19(23)18-14(2)22(21-20-18)16-7-9-17(24-3)10-8-16/h4-11H,12H2,1-3H3
InChIKeyWRYGTHKQZOFLHQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.25
Rot. Bonds5

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

(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42585435) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID42585435
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C19H19N3O3/c1-13-5-4-6-15(11-13)12-25-19(23)18-14(2)22(21-20-18)16-7-9-17(24-3)10-8-16/h4-11H,12H2,1-3H3
InChIKeyWRYGTHKQZOFLHQ-UHFFFAOYSA-N
XLogP3.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763843
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
(2-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585439
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585548
[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585869
(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
CID 166360151
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585707
(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate (CID 42585435) is (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(-n2nnc(C(=O)OCc3cccc(C)c3)c2C)cc1.
What is the InChIKey of (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is WRYGTHKQZOFLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13-5-4-6-15(11-13)12-25-19(23)18-14(2)22(21-20-18)16-7-9-17(24-3)10-8-16/h4-11H,12H2,1-3H3.
What are the key properties of (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42585435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).