1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole

C20H23N3O — CID 19775636

IUPAC1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole
SMILESCCCCC(Cn1cncn1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H23N3O/c1-2-3-7-18(14-23-16-21-15-22-23)17-10-12-20(13-11-17)24-19-8-5-4-6-9-19/h4-6,8-13,15-16,18H,2-3,7,14H2,1H3
InChIKeyQQHTZEDIGXSSSI-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.04
Rot. Bonds8

About 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole

1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole (PubChem CID 19775636) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole
PubChem CID19775636
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole
SMILESCCCCC(Cn1cncn1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H23N3O/c1-2-3-7-18(14-23-16-21-15-22-23)17-10-12-20(13-11-17)24-19-8-5-4-6-9-19/h4-6,8-13,15-16,18H,2-3,7,14H2,1H3
InChIKeyQQHTZEDIGXSSSI-UHFFFAOYSA-N
XLogP5.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-phenoxyphenyl)hexan-1-amine
CID 28979758
1-(2,3-dimethylheptyl)-1,2,4-triazole
CID 126695073
1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
CID 141399071
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
1-(1-bromoheptyl)-4-phenoxybenzene
CID 114753560
2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039
10-phenyltetradecan-5-ylbenzene
CID 22891787
1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride
CID 23315452
2-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 115051728
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70475201
1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine
CID 166338628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole (CID 19775636) is 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole is CCCCC(Cn1cncn1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole?
The InChIKey is QQHTZEDIGXSSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-2-3-7-18(14-23-16-21-15-22-23)17-10-12-20(13-11-17)24-19-8-5-4-6-9-19/h4-6,8-13,15-16,18H,2-3,7,14H2,1H3.
What are the key properties of 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole?
1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole has a molecular weight of 321.42 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole is sourced from PubChem (CID 19775636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).