methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate

C13H23N3O3 — CID 103113980

IUPACmethyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CCC(C)(C)OC
InChIInChI=1S/C13H23N3O3/c1-6-7-10-11(12(17)18-4)14-15-16(10)9-8-13(2,3)19-5/h6-9H2,1-5H3
InChIKeyQAYCADBVLILDSO-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.83
Rot. Bonds7

About methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate

methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate (PubChem CID 103113980) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
PubChem CID103113980
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Namemethyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CCC(C)(C)OC
InChIInChI=1S/C13H23N3O3/c1-6-7-10-11(12(17)18-4)14-15-16(10)9-8-13(2,3)19-5/h6-9H2,1-5H3
InChIKeyQAYCADBVLILDSO-UHFFFAOYSA-N
XLogP1.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
methyl 1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-propyltriazole-4-carboxylate
CID 103113456
methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
CID 106729295
methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113956
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate (CID 103113980) is methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1CCC(C)(C)OC.
What is the InChIKey of methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate?
The InChIKey is QAYCADBVLILDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-6-7-10-11(12(17)18-4)14-15-16(10)9-8-13(2,3)19-5/h6-9H2,1-5H3.
What are the key properties of methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate?
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).