methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C16H13N3O2 — CID 12631979

IUPACmethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O2/c1-21-16(20)14-17-15(12-8-4-2-5-9-12)19(18-14)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyZDFYKYMHTRBENP-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.72
Rot. Bonds3

About methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 12631979) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID12631979
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Namemethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O2/c1-21-16(20)14-17-15(12-8-4-2-5-9-12)19(18-14)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyZDFYKYMHTRBENP-UHFFFAOYSA-N
XLogP2.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 12631979) is methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is ZDFYKYMHTRBENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-21-16(20)14-17-15(12-8-4-2-5-9-12)19(18-14)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 12631979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).