1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid

C9H15N3O4 — CID 79015240

IUPAC1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(O)CO
InChIInChI=1S/C9H15N3O4/c1-5(2)8-7(9(15)16)10-11-12(8)3-6(14)4-13/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)
InChIKeyIMKDRNDLHITOAQ-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.55
Rot. Bonds5

About 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 79015240) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID79015240
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(O)CO
InChIInChI=1S/C9H15N3O4/c1-5(2)8-7(9(15)16)10-11-12(8)3-6(14)4-13/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)
InChIKeyIMKDRNDLHITOAQ-UHFFFAOYSA-N
XLogP-0.55
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 54595192
5-Isopropyl-1-(2,2,2-trifluoroethyl)-1h-1,2,3-triazole-4-carboxylic acid
CID 62054535
5-Propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
CID 62054707
5-Propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 62054863
1-(2,2-Difluoroethyl)-5-isopropyl-1h-1,2,3-triazole-4-carboxylic acid
CID 62055031
5-Tert-butyl-1-(2,2-difluoroethyl)triazole-4-carboxylic acid
CID 62059143
5-Tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 62059461
5-Tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 62059628
5-Ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
CID 62059963
5-Tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
CID 62060427
5-Ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 62060462
1-(2,2-Difluoroethyl)-5-ethyl-1h-1,2,3-triazole-4-carboxylic acid
CID 62060765

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 79015240) is 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is IMKDRNDLHITOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-5(2)8-7(9(15)16)10-11-12(8)3-6(14)4-13/h5-6,13-14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 79015240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).