4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol

C17H15Cl2N3O2 — CID 2223148

IUPAC4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccc(-c2n[nH]c(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H15Cl2N3O2/c18-12-5-8-15(14(19)10-12)24-9-1-2-16-20-17(22-21-16)11-3-6-13(23)7-4-11/h3-8,10,23H,1-2,9H2,(H,20,21,22)
InChIKeyGYKXNHHVGZEMKE-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.50
Rot. Bonds6

About 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol

4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 2223148) has the molecular formula C17H15Cl2N3O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID2223148
Molecular FormulaC17H15Cl2N3O2
Molecular Weight364.23 g/mol
Exact Mass363.05
IUPAC Name4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccc(-c2n[nH]c(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H15Cl2N3O2/c18-12-5-8-15(14(19)10-12)24-9-1-2-16-20-17(22-21-16)11-3-6-13(23)7-4-11/h3-8,10,23H,1-2,9H2,(H,20,21,22)
InChIKeyGYKXNHHVGZEMKE-UHFFFAOYSA-N
XLogP4.50
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.50
H-Bond Donors ≤ 52
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 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol (CID 2223148) is 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol is Oc1ccc(-c2n[nH]c(CCCOc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is GYKXNHHVGZEMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2/c18-12-5-8-15(14(19)10-12)24-9-1-2-16-20-17(22-21-16)11-3-6-13(23)7-4-11/h3-8,10,23H,1-2,9H2,(H,20,21,22).
What are the key properties of 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol?
4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 364.23 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(2,4-dichlorophenoxy)propyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 2223148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).