2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid

C13H21N3O4 — CID 172570749

IUPAC2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid
SMILESCC(C)n1cc(CCCCCC(C(=O)O)C(=O)O)nn1
InChIInChI=1S/C13H21N3O4/c1-9(2)16-8-10(14-15-16)6-4-3-5-7-11(12(17)18)13(19)20/h8-9,11H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPWXHNSMBINGHAM-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.75
Rot. Bonds9

About 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid

2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid (PubChem CID 172570749) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid.

Molecular Properties

Compound Name2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid
PubChem CID172570749
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid
SMILESCC(C)n1cc(CCCCCC(C(=O)O)C(=O)O)nn1
InChIInChI=1S/C13H21N3O4/c1-9(2)16-8-10(14-15-16)6-4-3-5-7-11(12(17)18)13(19)20/h8-9,11H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPWXHNSMBINGHAM-UHFFFAOYSA-N
XLogP1.75
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

10-(1-propan-2-yltriazol-4-yl)decan-2-one
CID 171604521
9-(1-propan-2-yltriazol-4-yl)nonanoyl iodide
CID 164864596
2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide
CID 170201705
3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one
CID 118041108
3-(4-butyltriazol-1-yl)octan-2-one
CID 163428845
N-propan-2-yl-2-(1-propan-2-yltriazol-4-yl)acetamide
CID 155773037
2-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62401695
ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate
CID 140750346
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
N-tert-butyl-2-(1-propan-2-yltriazol-4-yl)acetamide
CID 160790672
2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
CID 107058965
2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide
CID 106209360

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid?
The IUPAC name of 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid (CID 172570749) is 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid.
What is the SMILES notation for 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid?
The canonical SMILES for 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid is CC(C)n1cc(CCCCCC(C(=O)O)C(=O)O)nn1.
What is the InChIKey of 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid?
The InChIKey is PWXHNSMBINGHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9(2)16-8-10(14-15-16)6-4-3-5-7-11(12(17)18)13(19)20/h8-9,11H,3-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid?
2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid has a molecular weight of 283.33 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid is sourced from PubChem (CID 172570749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).