4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole

C22H14ClF2N3S — CID 57415025

IUPAC4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc(F)cc(F)c2Cl)nn1
InChIInChI=1S/C22H14ClF2N3S/c1-12(13-6-7-21-16(8-13)15-4-2-3-5-20(15)29-21)28-11-19(26-27-28)17-9-14(24)10-18(25)22(17)23/h2-12H,1H3
InChIKeyUALJJHWAALMQRL-UHFFFAOYSA-N
MW425.89 g/mol
LogP6.85
Rot. Bonds3

About 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole

4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole (PubChem CID 57415025) has the molecular formula C22H14ClF2N3S and a molecular weight of 425.89 g/mol. Its IUPAC name is 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole.

Molecular Properties

Compound Name4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
PubChem CID57415025
Molecular FormulaC22H14ClF2N3S
Molecular Weight425.89 g/mol
Exact Mass425.06
IUPAC Name4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc(F)cc(F)c2Cl)nn1
InChIInChI=1S/C22H14ClF2N3S/c1-12(13-6-7-21-16(8-13)15-4-2-3-5-20(15)29-21)28-11-19(26-27-28)17-9-14(24)10-18(25)22(17)23/h2-12H,1H3
InChIKeyUALJJHWAALMQRL-UHFFFAOYSA-N
XLogP6.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The IUPAC name of 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole (CID 57415025) is 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole.
What is the SMILES notation for 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The canonical SMILES for 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc(F)cc(F)c2Cl)nn1.
What is the InChIKey of 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The InChIKey is UALJJHWAALMQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N3S/c1-12(13-6-7-21-16(8-13)15-4-2-3-5-20(15)29-21)28-11-19(26-27-28)17-9-14(24)10-18(25)22(17)23/h2-12H,1H3.
What are the key properties of 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole has a molecular weight of 425.89 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3,5-difluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole is sourced from PubChem (CID 57415025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).