methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate

C18H23N3O5 — CID 67023050

IUPACmethyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate
SMILESCOC(=O)c1c(COC2CCCCO2)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O5/c1-23-14-8-6-13(7-9-14)11-21-17(18(22)24-2)15(19-20-21)12-26-16-5-3-4-10-25-16/h6-9,16H,3-5,10-12H2,1-2H3
InChIKeyPKKDEEYLRUGMEM-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.16
Rot. Bonds7

About methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate

methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate (PubChem CID 67023050) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate
PubChem CID67023050
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Namemethyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate
SMILESCOC(=O)c1c(COC2CCCCO2)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O5/c1-23-14-8-6-13(7-9-14)11-21-17(18(22)24-2)15(19-20-21)12-26-16-5-3-4-10-25-16/h6-9,16H,3-5,10-12H2,1-2H3
InChIKeyPKKDEEYLRUGMEM-UHFFFAOYSA-N
XLogP2.16
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole
CID 59138041
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
2-[2-(4-methoxyphenyl)prop-2-enoxy]oxane
CID 11265153
methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643841
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
ethyl 4-(hydroxymethyl)-7-methoxy-2-(oxan-2-yloxymethyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 58013967
methyl (Z)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-(oxan-2-yloxy)but-2-enoate
CID 10992130
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate (CID 67023050) is methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate is COC(=O)c1c(COC2CCCCO2)nnn1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate?
The InChIKey is PKKDEEYLRUGMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-23-14-8-6-13(7-9-14)11-21-17(18(22)24-2)15(19-20-21)12-26-16-5-3-4-10-25-16/h6-9,16H,3-5,10-12H2,1-2H3.
What are the key properties of methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate?
methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 67023050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).