2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate

C14H25N3O3 — CID 103112823

IUPAC2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
SMILESCCCCOCCn1nnc(C(=O)OCC(C)C)c1C
InChIInChI=1S/C14H25N3O3/c1-5-6-8-19-9-7-17-12(4)13(15-16-17)14(18)20-10-11(2)3/h11H,5-10H2,1-4H3
InChIKeyIBABKVZRSSWQOJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.22
Rot. Bonds9

About 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate

2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate (PubChem CID 103112823) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
PubChem CID103112823
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
SMILESCCCCOCCn1nnc(C(=O)OCC(C)C)c1C
InChIInChI=1S/C14H25N3O3/c1-5-6-8-19-9-7-17-12(4)13(15-16-17)14(18)20-10-11(2)3/h11H,5-10H2,1-4H3
InChIKeyIBABKVZRSSWQOJ-UHFFFAOYSA-N
XLogP2.22
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate (CID 103112823) is 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate is CCCCOCCn1nnc(C(=O)OCC(C)C)c1C.
What is the InChIKey of 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate?
The InChIKey is IBABKVZRSSWQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-5-6-8-19-9-7-17-12(4)13(15-16-17)14(18)20-10-11(2)3/h11H,5-10H2,1-4H3.
What are the key properties of 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate?
2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103112823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).