ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate

C11H19N3O2 — CID 63382084

IUPACethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate
SMILESCCCCCc1nc(C(=O)OCC)nn1C
InChIInChI=1S/C11H19N3O2/c1-4-6-7-8-9-12-10(13-14(9)3)11(15)16-5-2/h4-8H2,1-3H3
InChIKeyCEIQYWZVMNQIQD-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.72
Rot. Bonds6

About ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382084) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate
PubChem CID63382084
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate
SMILESCCCCCc1nc(C(=O)OCC)nn1C
InChIInChI=1S/C11H19N3O2/c1-4-6-7-8-9-12-10(13-14(9)3)11(15)16-5-2/h4-8H2,1-3H3
InChIKeyCEIQYWZVMNQIQD-UHFFFAOYSA-N
XLogP1.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(methoxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
CID 63382371
ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate
CID 112603918
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382214
ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 103022492
ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66121425
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 65216252

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate (CID 63382084) is ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate is CCCCCc1nc(C(=O)OCC)nn1C.
What is the InChIKey of ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate?
The InChIKey is CEIQYWZVMNQIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-6-7-8-9-12-10(13-14(9)3)11(15)16-5-2/h4-8H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).