1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid

C9H15N3O3 — CID 103482138

IUPAC1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C(C)(C)C
InChIInChI=1S/C9H15N3O3/c1-9(2,3)12-6(5-15-4)7(8(13)14)10-11-12/h5H2,1-4H3,(H,13,14)
InChIKeyFBAMWRRDFWBNAD-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.88
Rot. Bonds3

About 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid

1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 103482138) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID103482138
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C(C)(C)C
InChIInChI=1S/C9H15N3O3/c1-9(2,3)12-6(5-15-4)7(8(13)14)10-11-12/h5H2,1-4H3,(H,13,14)
InChIKeyFBAMWRRDFWBNAD-UHFFFAOYSA-N
XLogP0.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
1,5-ditert-butyltriazole-4-carboxylic acid
CID 103482127
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643375
1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643327
1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643273
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
1-(cyclobutylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643357
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643359
1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643216
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid (CID 103482138) is 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is FBAMWRRDFWBNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,3)12-6(5-15-4)7(8(13)14)10-11-12/h5H2,1-4H3,(H,13,14).
What are the key properties of 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid?
1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 213.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103482138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).