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

C19H19N3O4 — CID 42585538

IUPAC(3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3cccc(OC)c3)c2C)cc1
InChIInChI=1S/C19H19N3O4/c1-13-18(19(23)26-12-14-5-4-6-17(11-14)25-3)20-21-22(13)15-7-9-16(24-2)10-8-15/h4-11H,12H2,1-3H3
InChIKeyVRBOFBBCUCQSGC-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.95
Rot. Bonds6

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

(3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42585538) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID42585538
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3cccc(OC)c3)c2C)cc1
InChIInChI=1S/C19H19N3O4/c1-13-18(19(23)26-12-14-5-4-6-17(11-14)25-3)20-21-22(13)15-7-9-16(24-2)10-8-15/h4-11H,12H2,1-3H3
InChIKeyVRBOFBBCUCQSGC-UHFFFAOYSA-N
XLogP2.95
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate (CID 42585538) is (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(-n2nnc(C(=O)OCc3cccc(OC)c3)c2C)cc1.
What is the InChIKey of (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is VRBOFBBCUCQSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-18(19(23)26-12-14-5-4-6-17(11-14)25-3)20-21-22(13)15-7-9-16(24-2)10-8-15/h4-11H,12H2,1-3H3.
What are the key properties of (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
(3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42585538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).