1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid

C8H14N4O3 — CID 102643302

IUPAC1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CCCN
InChIInChI=1S/C8H14N4O3/c1-15-5-6-7(8(13)14)10-11-12(6)4-2-3-9/h2-5,9H2,1H3,(H,13,14)
InChIKeyHWMOLTWJQCHKIY-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.53
Rot. Bonds6

About 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid

1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643302) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643302
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CCCN
InChIInChI=1S/C8H14N4O3/c1-15-5-6-7(8(13)14)10-11-12(6)4-2-3-9/h2-5,9H2,1H3,(H,13,14)
InChIKeyHWMOLTWJQCHKIY-UHFFFAOYSA-N
XLogP-0.53
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643359
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
CID 103482138
1-(cyclobutylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643357
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643796
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643302) is 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1CCCN.
What is the InChIKey of 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is HWMOLTWJQCHKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-15-5-6-7(8(13)14)10-11-12(6)4-2-3-9/h2-5,9H2,1H3,(H,13,14).
What are the key properties of 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).