ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate

C11H19N3O2 — CID 103104931

IUPACethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(C)C)c1C
InChIInChI=1S/C11H19N3O2/c1-5-16-11(15)10-9(4)14(13-12-10)7-6-8(2)3/h8H,5-7H2,1-4H3
InChIKeyBNDKDDAABODMLU-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.81
Rot. Bonds5

About ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate

ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate (PubChem CID 103104931) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
PubChem CID103104931
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(C)C)c1C
InChIInChI=1S/C11H19N3O2/c1-5-16-11(15)10-9(4)14(13-12-10)7-6-8(2)3/h8H,5-7H2,1-4H3
InChIKeyBNDKDDAABODMLU-UHFFFAOYSA-N
XLogP1.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
CID 103113196
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
CID 103112823
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
CID 102642365
ethyl 5-methyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105071
ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
CID 63235032
2-methylpropyl 5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylate
CID 103112836

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate (CID 103104931) is ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCC(C)C)c1C.
What is the InChIKey of ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate?
The InChIKey is BNDKDDAABODMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-16-11(15)10-9(4)14(13-12-10)7-6-8(2)3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate?
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate is sourced from PubChem (CID 103104931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).