1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid

C9H15N3O4 — CID 102643273

IUPAC1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C(C)C(C)O
InChIInChI=1S/C9H15N3O4/c1-5(6(2)13)12-7(4-16-3)8(9(14)15)10-11-12/h5-6,13H,4H2,1-3H3,(H,14,15)
InChIKeyTVQFHAQXOIVKHS-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.06
Rot. Bonds5

About 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid

1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643273) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643273
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C(C)C(C)O
InChIInChI=1S/C9H15N3O4/c1-5(6(2)13)12-7(4-16-3)8(9(14)15)10-11-12/h5-6,13H,4H2,1-3H3,(H,14,15)
InChIKeyTVQFHAQXOIVKHS-UHFFFAOYSA-N
XLogP0.06
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643375
5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 102643290
5-(methoxymethyl)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 102643239
1-[1-(cyclopentylamino)-1-oxopropan-2-yl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643245
1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
CID 103482138
5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid
CID 82206761
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
methyl 5-(methoxymethyl)-1-pentan-3-yltriazole-4-carboxylate
CID 102643761
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102646007
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643273) is 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1C(C)C(C)O.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is TVQFHAQXOIVKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-5(6(2)13)12-7(4-16-3)8(9(14)15)10-11-12/h5-6,13H,4H2,1-3H3,(H,14,15).
What are the key properties of 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid?
1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).