1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid

C8H12N4O2 — CID 165440494

IUPAC1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid
SMILESNC1CC(Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C8H12N4O2/c9-6-1-5(2-6)3-12-4-7(8(13)14)10-11-12/h4-6H,1-3,9H2,(H,13,14)
InChIKeyIETBPLVFXRPBPK-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.29
Rot. Bonds3

About 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid

1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid (PubChem CID 165440494) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid
PubChem CID165440494
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid
SMILESNC1CC(Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C8H12N4O2/c9-6-1-5(2-6)3-12-4-7(8(13)14)10-11-12/h4-6H,1-3,9H2,(H,13,14)
InChIKeyIETBPLVFXRPBPK-UHFFFAOYSA-N
XLogP-0.29
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]triazole-4-carboxylic acid
CID 121208487
1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 129494832
1-[2-[(3-aminocyclopentanecarbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500233
1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide
CID 167912147
1-[[(5S)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
CID 94339257
1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66290176
1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid
CID 64836407
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 172906191
1-(3-cyclopentyl-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103161001

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid (CID 165440494) is 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid is NC1CC(Cn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid?
The InChIKey is IETBPLVFXRPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c9-6-1-5(2-6)3-12-4-7(8(13)14)10-11-12/h4-6H,1-3,9H2,(H,13,14).
What are the key properties of 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid?
1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 165440494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).