2-(5-phenyl-1-propyltriazol-4-yl)acetic acid

C13H15N3O2 — CID 82205190

IUPAC2-(5-phenyl-1-propyltriazol-4-yl)acetic acid
SMILESCCCn1nnc(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-2-8-16-13(10-6-4-3-5-7-10)11(14-15-16)9-12(17)18/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeyORAIUDAOGSSLND-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.98
Rot. Bonds5

About 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid

2-(5-phenyl-1-propyltriazol-4-yl)acetic acid (PubChem CID 82205190) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-phenyl-1-propyltriazol-4-yl)acetic acid
PubChem CID82205190
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(5-phenyl-1-propyltriazol-4-yl)acetic acid
SMILESCCCn1nnc(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-2-8-16-13(10-6-4-3-5-7-10)11(14-15-16)9-12(17)18/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeyORAIUDAOGSSLND-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid?
The IUPAC name of 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid (CID 82205190) is 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid is CCCn1nnc(CC(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid?
The InChIKey is ORAIUDAOGSSLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-8-16-13(10-6-4-3-5-7-10)11(14-15-16)9-12(17)18/h3-7H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid?
2-(5-phenyl-1-propyltriazol-4-yl)acetic acid has a molecular weight of 245.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1-propyltriazol-4-yl)acetic acid is sourced from PubChem (CID 82205190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).