ethyl 5-pentyl-2H-triazole-4-carboxylate

C10H17N3O2 — CID 586776

IUPACethyl 5-pentyl-2H-triazole-4-carboxylate
SMILESCCCCCc1n[nH]nc1C(=O)OCC
InChIInChI=1S/C10H17N3O2/c1-3-5-6-7-8-9(12-13-11-8)10(14)15-4-2/h3-7H2,1-2H3,(H,11,12,13)
InChIKeyTWGXHIHOLSXMDA-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.71
Rot. Bonds6

About ethyl 5-pentyl-2H-triazole-4-carboxylate

ethyl 5-pentyl-2H-triazole-4-carboxylate (PubChem CID 586776) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 5-pentyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-pentyl-2H-triazole-4-carboxylate
PubChem CID586776
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 5-pentyl-2H-triazole-4-carboxylate
SMILESCCCCCc1n[nH]nc1C(=O)OCC
InChIInChI=1S/C10H17N3O2/c1-3-5-6-7-8-9(12-13-11-8)10(14)15-4-2/h3-7H2,1-2H3,(H,11,12,13)
InChIKeyTWGXHIHOLSXMDA-UHFFFAOYSA-N
XLogP1.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 5-pentyl-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-pentyl-2H-triazole-4-carboxylate (CID 586776) is ethyl 5-pentyl-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-pentyl-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-pentyl-2H-triazole-4-carboxylate is CCCCCc1n[nH]nc1C(=O)OCC.
What is the InChIKey of ethyl 5-pentyl-2H-triazole-4-carboxylate?
The InChIKey is TWGXHIHOLSXMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-5-6-7-8-9(12-13-11-8)10(14)15-4-2/h3-7H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 5-pentyl-2H-triazole-4-carboxylate?
ethyl 5-pentyl-2H-triazole-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pentyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 586776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).