2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate

C15H27N3O3 — CID 103113196

IUPAC2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CCOCCC(C)C
InChIInChI=1S/C15H27N3O3/c1-11(2)6-8-20-9-7-18-13(5)14(16-17-18)15(19)21-10-12(3)4/h11-12H,6-10H2,1-5H3
InChIKeyGZVICGHNKDCAGA-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.46
Rot. Bonds9

About 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate

2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate (PubChem CID 103113196) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
PubChem CID103113196
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CCOCCC(C)C
InChIInChI=1S/C15H27N3O3/c1-11(2)6-8-20-9-7-18-13(5)14(16-17-18)15(19)21-10-12(3)4/h11-12H,6-10H2,1-5H3
InChIKeyGZVICGHNKDCAGA-UHFFFAOYSA-N
XLogP2.46
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
CID 103112823
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
2-methylpropyl 5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylate
CID 103112836
2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate
CID 103112824
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
CID 103112964
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103113293
2-methylpropyl 5-methyl-1-(1,3-thiazol-5-ylmethyl)triazole-4-carboxylate
CID 103113207
2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate
CID 103112886

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate (CID 103113196) is 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1CCOCCC(C)C.
What is the InChIKey of 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate?
The InChIKey is GZVICGHNKDCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-11(2)6-8-20-9-7-18-13(5)14(16-17-18)15(19)21-10-12(3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate?
2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103113196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).