4-(1-benzyltriazol-4-yl)butanoic acid

C13H15N3O2 — CID 24751958

IUPAC4-(1-benzyltriazol-4-yl)butanoic acid
SMILESO=C(O)CCCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H15N3O2/c17-13(18)8-4-7-12-10-16(15-14-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,17,18)
InChIKeyOAWCYVBOWRJWMA-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.73
Rot. Bonds6

About 4-(1-benzyltriazol-4-yl)butanoic acid

4-(1-benzyltriazol-4-yl)butanoic acid (PubChem CID 24751958) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(1-benzyltriazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-benzyltriazol-4-yl)butanoic acid
PubChem CID24751958
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(1-benzyltriazol-4-yl)butanoic acid
SMILESO=C(O)CCCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H15N3O2/c17-13(18)8-4-7-12-10-16(15-14-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,17,18)
InChIKeyOAWCYVBOWRJWMA-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyltriazol-4-yl)butanoic acid?
The IUPAC name of 4-(1-benzyltriazol-4-yl)butanoic acid (CID 24751958) is 4-(1-benzyltriazol-4-yl)butanoic acid.
What is the SMILES notation for 4-(1-benzyltriazol-4-yl)butanoic acid?
The canonical SMILES for 4-(1-benzyltriazol-4-yl)butanoic acid is O=C(O)CCCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 4-(1-benzyltriazol-4-yl)butanoic acid?
The InChIKey is OAWCYVBOWRJWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)8-4-7-12-10-16(15-14-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,17,18).
What are the key properties of 4-(1-benzyltriazol-4-yl)butanoic acid?
4-(1-benzyltriazol-4-yl)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyltriazol-4-yl)butanoic acid is sourced from PubChem (CID 24751958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).