1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid

C13H22N4O2 — CID 103256339

IUPAC1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
SMILESCC1(C)C(CNCCn2cc(C(=O)O)nn2)C1(C)C
InChIInChI=1S/C13H22N4O2/c1-12(2)10(13(12,3)4)7-14-5-6-17-8-9(11(18)19)15-16-17/h8,10,14H,5-7H2,1-4H3,(H,18,19)
InChIKeyFMWKFRRPKLKTCW-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.25
Rot. Bonds6

About 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid

1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 103256339) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
PubChem CID103256339
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
SMILESCC1(C)C(CNCCn2cc(C(=O)O)nn2)C1(C)C
InChIInChI=1S/C13H22N4O2/c1-12(2)10(13(12,3)4)7-14-5-6-17-8-9(11(18)19)15-16-17/h8,10,14H,5-7H2,1-4H3,(H,18,19)
InChIKeyFMWKFRRPKLKTCW-UHFFFAOYSA-N
XLogP1.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103268366
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid
CID 103255983
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
CID 103239565
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
CID 103265893
1-[2-[(1-ethylcyclopentyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 114126015
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103253419
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(2-amino-1-methylcyclopentanecarbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500199

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid (CID 103256339) is 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid is CC1(C)C(CNCCn2cc(C(=O)O)nn2)C1(C)C.
What is the InChIKey of 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is FMWKFRRPKLKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-12(2)10(13(12,3)4)7-14-5-6-17-8-9(11(18)19)15-16-17/h8,10,14H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103256339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).