1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid

C10H17N3O3 — CID 62059493

IUPAC1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCCCO
InChIInChI=1S/C10H17N3O3/c1-7(2)9-8(10(15)16)11-12-13(9)5-3-4-6-14/h7,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyHGKRWWQBPNQINP-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.87
Rot. Bonds6

About 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62059493) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62059493
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCCCO
InChIInChI=1S/C10H17N3O3/c1-7(2)9-8(10(15)16)11-12-13(9)5-3-4-6-14/h7,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyHGKRWWQBPNQINP-UHFFFAOYSA-N
XLogP0.87
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054353
1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid
CID 139367683
1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62103502
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 107052611
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 114496876
methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644115
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 62059493) is 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is HGKRWWQBPNQINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(2)9-8(10(15)16)11-12-13(9)5-3-4-6-14/h7,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62059493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).