1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole

C17H17N3O — CID 2199160

IUPAC1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole
SMILESc1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1
InChIInChI=1S/C17H17N3O/c1-2-5-15(6-3-1)16-7-9-17(10-8-16)21-12-4-11-20-14-18-13-19-20/h1-3,5-10,13-14H,4,11-12H2
InChIKeyHIDHFMMPDIACKQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.41
Rot. Bonds6

About 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole

1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole (PubChem CID 2199160) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole
PubChem CID2199160
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole
SMILESc1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1
InChIInChI=1S/C17H17N3O/c1-2-5-15(6-3-1)16-7-9-17(10-8-16)21-12-4-11-20-14-18-13-19-20/h1-3,5-10,13-14H,4,11-12H2
InChIKeyHIDHFMMPDIACKQ-UHFFFAOYSA-N
XLogP3.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole?
The IUPAC name of 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole (CID 2199160) is 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole is c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1.
What is the InChIKey of 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole?
The InChIKey is HIDHFMMPDIACKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-5-15(6-3-1)16-7-9-17(10-8-16)21-12-4-11-20-14-18-13-19-20/h1-3,5-10,13-14H,4,11-12H2.
What are the key properties of 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole?
1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole has a molecular weight of 279.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole is sourced from PubChem (CID 2199160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).