1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid

C13H23N3O5 — CID 106992945

IUPAC1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(O)COC(C)COC
InChIInChI=1S/C13H23N3O5/c1-4-5-11-12(13(18)19)14-15-16(11)6-10(17)8-21-9(2)7-20-3/h9-10,17H,4-8H2,1-3H3,(H,18,19)
InChIKeyGDTFOIZKDBILNF-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.34
Rot. Bonds10

About 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid

1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 106992945) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid
PubChem CID106992945
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(O)COC(C)COC
InChIInChI=1S/C13H23N3O5/c1-4-5-11-12(13(18)19)14-15-16(11)6-10(17)8-21-9(2)7-20-3/h9-10,17H,4-8H2,1-3H3,(H,18,19)
InChIKeyGDTFOIZKDBILNF-UHFFFAOYSA-N
XLogP0.34
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid
CID 63987610
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 63899667
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202
2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103109469
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 62053715
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid (CID 106992945) is 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CC(O)COC(C)COC.
What is the InChIKey of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is GDTFOIZKDBILNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-4-5-11-12(13(18)19)14-15-16(11)6-10(17)8-21-9(2)7-20-3/h9-10,17H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid?
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 0.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 106992945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).