1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid

C12H21N3O4 — CID 63987610

IUPAC1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(O)COC(C)C
InChIInChI=1S/C12H21N3O4/c1-4-5-10-11(12(17)18)13-14-15(10)6-9(16)7-19-8(2)3/h8-9,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyBOAHYKOLJDTVKH-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.71
Rot. Bonds8

About 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid

1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 63987610) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid
PubChem CID63987610
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(O)COC(C)C
InChIInChI=1S/C12H21N3O4/c1-4-5-10-11(12(17)18)13-14-15(10)6-9(16)7-19-8(2)3/h8-9,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyBOAHYKOLJDTVKH-UHFFFAOYSA-N
XLogP0.71
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid (CID 63987610) is 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CC(O)COC(C)C.
What is the InChIKey of 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is BOAHYKOLJDTVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-5-10-11(12(17)18)13-14-15(10)6-9(16)7-19-8(2)3/h8-9,16H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid?
1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 63987610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).