1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole

C17H16ClN3O2 — CID 166214261

IUPAC1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole
SMILESClc1ccc(OCCCOc2cccc(-n3cncn3)c2)cc1
InChIInChI=1S/C17H16ClN3O2/c18-14-5-7-16(8-6-14)22-9-2-10-23-17-4-1-3-15(11-17)21-13-19-12-20-21/h1,3-8,11-13H,2,9-10H2
InChIKeyXWCJZTSTDYEOKP-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.77
Rot. Bonds7

About 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole

1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole (PubChem CID 166214261) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole
PubChem CID166214261
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole
SMILESClc1ccc(OCCCOc2cccc(-n3cncn3)c2)cc1
InChIInChI=1S/C17H16ClN3O2/c18-14-5-7-16(8-6-14)22-9-2-10-23-17-4-1-3-15(11-17)21-13-19-12-20-21/h1,3-8,11-13H,2,9-10H2
InChIKeyXWCJZTSTDYEOKP-UHFFFAOYSA-N
XLogP3.77
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-1,2,4-triazole
CID 11458616
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
2-methyl-4-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 71986343
3-(1,2,4-triazol-1-yl)benzenethiol
CID 23324544
3-(1,2,4-triazol-1-yl)phenol
CID 54592961
[3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate
CID 56806439
2-(2-fluorophenyl)-5-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,3,4-oxadiazole
CID 71868810
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
silver 3-(1,2,4-triazol-1-yl)benzenethiol
CID 23324543
2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
CID 23628120
3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 71986351
7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol
CID 66978422

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole?
The IUPAC name of 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole (CID 166214261) is 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole is Clc1ccc(OCCCOc2cccc(-n3cncn3)c2)cc1.
What is the InChIKey of 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole?
The InChIKey is XWCJZTSTDYEOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-14-5-7-16(8-6-14)22-9-2-10-23-17-4-1-3-15(11-17)21-13-19-12-20-21/h1,3-8,11-13H,2,9-10H2.
What are the key properties of 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole?
1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole has a molecular weight of 329.79 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole is sourced from PubChem (CID 166214261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).