methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C12H13N3O3 — CID 56658058

IUPACmethyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C12H13N3O3/c1-8-13-11(12(16)18-3)14-15(8)9-4-6-10(17-2)7-5-9/h4-7H,1-3H3
InChIKeyXOYITODHAVHVTM-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.37
Rot. Bonds3

About methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate

methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 56658058) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID56658058
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C12H13N3O3/c1-8-13-11(12(16)18-3)14-15(8)9-4-6-10(17-2)7-5-9/h4-7H,1-3H3
InChIKeyXOYITODHAVHVTM-UHFFFAOYSA-N
XLogP1.37
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 56658058) is methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is XOYITODHAVHVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-13-11(12(16)18-3)14-15(8)9-4-6-10(17-2)7-5-9/h4-7H,1-3H3.
What are the key properties of methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56658058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).