ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate

C10H19N3O2 — CID 67079479

IUPACethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate
SMILESCCCCCC1NN=NC1C(=O)OCC
InChIInChI=1S/C10H19N3O2/c1-3-5-6-7-8-9(12-13-11-8)10(14)15-4-2/h8-9H,3-7H2,1-2H3,(H,11,12)
InChIKeyKIORYEBKGORWNX-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.84
Rot. Bonds6

About ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate

ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate (PubChem CID 67079479) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate
PubChem CID67079479
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nameethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate
SMILESCCCCCC1NN=NC1C(=O)OCC
InChIInChI=1S/C10H19N3O2/c1-3-5-6-7-8-9(12-13-11-8)10(14)15-4-2/h8-9H,3-7H2,1-2H3,(H,11,12)
InChIKeyKIORYEBKGORWNX-UHFFFAOYSA-N
XLogP1.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate (CID 67079479) is ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate is CCCCCC1NN=NC1C(=O)OCC.
What is the InChIKey of ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate?
The InChIKey is KIORYEBKGORWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-3-5-6-7-8-9(12-13-11-8)10(14)15-4-2/h8-9H,3-7H2,1-2H3,(H,11,12).
What are the key properties of ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate?
ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate is sourced from PubChem (CID 67079479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).