2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate

C14H25N3O4 — CID 103113258

IUPAC2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CC(O)COC(C)C
InChIInChI=1S/C14H25N3O4/c1-9(2)7-21-14(19)13-11(5)17(16-15-13)6-12(18)8-20-10(3)4/h9-10,12,18H,6-8H2,1-5H3
InChIKeyHXDMMTGQKRZILZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.19
Rot. Bonds8

About 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate

2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate (PubChem CID 103113258) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
PubChem CID103113258
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CC(O)COC(C)C
InChIInChI=1S/C14H25N3O4/c1-9(2)7-21-14(19)13-11(5)17(16-15-13)6-12(18)8-20-10(3)4/h9-10,12,18H,6-8H2,1-5H3
InChIKeyHXDMMTGQKRZILZ-UHFFFAOYSA-N
XLogP1.19
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175
ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103109469
ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103107226
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 106992969
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
2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
CID 103112823
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid
CID 63987610
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate (CID 103113258) is 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1CC(O)COC(C)C.
What is the InChIKey of 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate?
The InChIKey is HXDMMTGQKRZILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-9(2)7-21-14(19)13-11(5)17(16-15-13)6-12(18)8-20-10(3)4/h9-10,12,18H,6-8H2,1-5H3.
What are the key properties of 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate?
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103113258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).