1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid

C14H24N4O3 — CID 103253419

IUPAC1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid
SMILESCCC1CCC(O)(CNCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C14H24N4O3/c1-2-11-3-5-14(21,6-4-11)10-15-7-8-18-9-12(13(19)20)16-17-18/h9,11,15,21H,2-8,10H2,1H3,(H,19,20)
InChIKeyGPGNYLMVTQPMTF-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.90
Rot. Bonds7

About 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid

1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 103253419) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid
PubChem CID103253419
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid
SMILESCCC1CCC(O)(CNCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C14H24N4O3/c1-2-11-3-5-14(21,6-4-11)10-15-7-8-18-9-12(13(19)20)16-17-18/h9,11,15,21H,2-8,10H2,1H3,(H,19,20)
InChIKeyGPGNYLMVTQPMTF-UHFFFAOYSA-N
XLogP0.90
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid (CID 103253419) is 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid is CCC1CCC(O)(CNCCn2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is GPGNYLMVTQPMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-2-11-3-5-14(21,6-4-11)10-15-7-8-18-9-12(13(19)20)16-17-18/h9,11,15,21H,2-8,10H2,1H3,(H,19,20).
What are the key properties of 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103253419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).