methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate

C12H13N3O3 — CID 2748759

IUPACmethyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1-c1ccccc1
InChIInChI=1S/C12H13N3O3/c1-17-8-10-11(12(16)18-2)13-14-15(10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyPAJCZBFMGWLGCW-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.20
Rot. Bonds4

About methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate

methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate (PubChem CID 2748759) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate
PubChem CID2748759
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1-c1ccccc1
InChIInChI=1S/C12H13N3O3/c1-17-8-10-11(12(16)18-2)13-14-15(10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyPAJCZBFMGWLGCW-UHFFFAOYSA-N
XLogP1.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate?
The IUPAC name of methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate (CID 2748759) is methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate?
The canonical SMILES for methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate is COCc1c(C(=O)OC)nnn1-c1ccccc1.
What is the InChIKey of methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate?
The InChIKey is PAJCZBFMGWLGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-17-8-10-11(12(16)18-2)13-14-15(10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate?
methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate is sourced from PubChem (CID 2748759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).