5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid

C21H28N6O4 — CID 159838182

IUPAC5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
SMILESO=C(O)CCCCc1cn(Cc2ccccc2)nn1.O=C(O)CCCCc1cn[nH]n1
InChIInChI=1S/C14H17N3O2.C7H11N3O2/c18-14(19)9-5-4-8-13-11-17(16-15-13)10-12-6-2-1-3-7-12;11-7(12)4-2-1-3-6-5-8-10-9-6/h1-3,6-7,11H,4-5,8-10H2,(H,18,19);5H,1-4H2,(H,11,12)(H,8,9,10)
InChIKeyNOIRHZHPZXVIIM-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.73
Rot. Bonds12

About 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid

5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid (PubChem CID 159838182) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
PubChem CID159838182
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
SMILESO=C(O)CCCCc1cn(Cc2ccccc2)nn1.O=C(O)CCCCc1cn[nH]n1
InChIInChI=1S/C14H17N3O2.C7H11N3O2/c18-14(19)9-5-4-8-13-11-17(16-15-13)10-12-6-2-1-3-7-12;11-7(12)4-2-1-3-6-5-8-10-9-6/h1-3,6-7,11H,4-5,8-10H2,(H,18,19);5H,1-4H2,(H,11,12)(H,8,9,10)
InChIKeyNOIRHZHPZXVIIM-UHFFFAOYSA-N
XLogP2.73
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
CID 90219338
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
5-[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 107309540
1-benzyl-4-pentyltriazole
CID 71590860
5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
CID 104538704
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
5-[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538723
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid?
The IUPAC name of 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid (CID 159838182) is 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid.
What is the SMILES notation for 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid?
The canonical SMILES for 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid is O=C(O)CCCCc1cn(Cc2ccccc2)nn1.O=C(O)CCCCc1cn[nH]n1.
What is the InChIKey of 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid?
The InChIKey is NOIRHZHPZXVIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C7H11N3O2/c18-14(19)9-5-4-8-13-11-17(16-15-13)10-12-6-2-1-3-7-12;11-7(12)4-2-1-3-6-5-8-10-9-6/h1-3,6-7,11H,4-5,8-10H2,(H,18,19);5H,1-4H2,(H,11,12)(H,8,9,10).
What are the key properties of 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid?
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid has a molecular weight of 428.49 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid is sourced from PubChem (CID 159838182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).