2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate

C14H25N3O3 — CID 107706615

IUPAC2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CCCCCCO
InChIInChI=1S/C14H25N3O3/c1-11(2)10-20-14(19)13-12(3)17(16-15-13)8-6-4-5-7-9-18/h11,18H,4-10H2,1-3H3
InChIKeyXWSKBAFOTQZECT-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.95
Rot. Bonds9

About 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate

2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate (PubChem CID 107706615) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
PubChem CID107706615
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CCCCCCO
InChIInChI=1S/C14H25N3O3/c1-11(2)10-20-14(19)13-12(3)17(16-15-13)8-6-4-5-7-9-18/h11,18H,4-10H2,1-3H3
InChIKeyXWSKBAFOTQZECT-UHFFFAOYSA-N
XLogP1.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
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
2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
CID 103113196
2-methylpropyl 5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylate
CID 103112836
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
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
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103113293

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate (CID 107706615) is 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1CCCCCCO.
What is the InChIKey of 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate?
The InChIKey is XWSKBAFOTQZECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-11(2)10-20-14(19)13-12(3)17(16-15-13)8-6-4-5-7-9-18/h11,18H,4-10H2,1-3H3.
What are the key properties of 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate?
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 107706615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).