ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate

C15H27N3O2 — CID 103108222

IUPACethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCCC(C)Cn1nnc(C(=O)OCC)c1CC(C)C
InChIInChI=1S/C15H27N3O2/c1-6-8-12(5)10-18-13(9-11(3)4)14(16-17-18)15(19)20-7-2/h11-12H,6-10H2,1-5H3
InChIKeyRURICQWONSZXEZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.09
Rot. Bonds8

About ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate

ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate (PubChem CID 103108222) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
PubChem CID103108222
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCCC(C)Cn1nnc(C(=O)OCC)c1CC(C)C
InChIInChI=1S/C15H27N3O2/c1-6-8-12(5)10-18-13(9-11(3)4)14(16-17-18)15(19)20-7-2/h11-12H,6-10H2,1-5H3
InChIKeyRURICQWONSZXEZ-UHFFFAOYSA-N
XLogP3.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202
ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108172
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108399
ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
CID 103108488
ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108220
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108151
ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate
CID 103111500
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate (CID 103108222) is ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate is CCCC(C)Cn1nnc(C(=O)OCC)c1CC(C)C.
What is the InChIKey of ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate?
The InChIKey is RURICQWONSZXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-6-8-12(5)10-18-13(9-11(3)4)14(16-17-18)15(19)20-7-2/h11-12H,6-10H2,1-5H3.
What are the key properties of ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate?
ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103108222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).