ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate

C10H17N3O2 — CID 165466422

IUPACethyl 5-pentan-2-yl-2H-triazole-4-carboxylate
SMILESCCCC(C)c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C10H17N3O2/c1-4-6-7(3)8-9(12-13-11-8)10(14)15-5-2/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyJUNXARNDDBBMGU-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.88
Rot. Bonds5

About ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate

ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate (PubChem CID 165466422) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-pentan-2-yl-2H-triazole-4-carboxylate
PubChem CID165466422
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 5-pentan-2-yl-2H-triazole-4-carboxylate
SMILESCCCC(C)c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C10H17N3O2/c1-4-6-7(3)8-9(12-13-11-8)10(14)15-5-2/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyJUNXARNDDBBMGU-UHFFFAOYSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate
CID 165462436
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
2-methylpropyl 5-methyl-2H-triazole-4-carboxylate
CID 103113233
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 2-butan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738102
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401515
ethyl 4-amino-1-pentan-2-ylpyrazole-3-carboxylate
CID 107891686
ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 66289044

Frequently Asked Questions

What is the IUPAC name of ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate (CID 165466422) is ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate is CCCC(C)c1n[nH]nc1C(=O)OCC.
What is the InChIKey of ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate?
The InChIKey is JUNXARNDDBBMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-6-7(3)8-9(12-13-11-8)10(14)15-5-2/h7H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate?
ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pentan-2-yl-2H-triazole-4-carboxylate is sourced from PubChem (CID 165466422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).