1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole

C17H14Cl2FN3S — CID 70501767

IUPAC1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole
SMILESFC(CSc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FN3S/c18-14-3-1-13(2-4-14)17(20,11-23-10-9-21-22-23)12-24-16-7-5-15(19)6-8-16/h1-10H,11-12H2
InChIKeyWQGCUJNZWVHYSQ-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.24
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole

1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole (PubChem CID 70501767) has the molecular formula C17H14Cl2FN3S and a molecular weight of 382.29 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole
PubChem CID70501767
Molecular FormulaC17H14Cl2FN3S
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC Name1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole
SMILESFC(CSc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FN3S/c18-14-3-1-13(2-4-14)17(20,11-23-10-9-21-22-23)12-24-16-7-5-15(19)6-8-16/h1-10H,11-12H2
InChIKeyWQGCUJNZWVHYSQ-UHFFFAOYSA-N
XLogP5.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(Z)-2,3-bis(4-chlorophenyl)prop-2-enyl]triazole
CID 155515111
1-[(E)-2,3-bis(4-chlorophenyl)prop-2-enyl]triazole
CID 155523438
1-[1,1-Bis(4-chlorophenyl)-1-fluoropropan-2-yl]triazole
CID 20043659
1-[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]triazole
CID 57849301
1-[2-(4-Chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole
CID 70501735
1-[2-(4-Chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]triazole
CID 70501964
1-[2-(4-Chlorophenyl)-2-(3-chlorothiophen-2-yl)-2-fluoroethyl]triazole
CID 70502241
1-[2-(4-Chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole
CID 70502251
1-[2-(4-Chlorophenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]triazole
CID 70502258
1-[2-(4-Chlorophenyl)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole
CID 70502376
1-[2-(4-Chlorophenyl)-2-(2,4-dichlorophenyl)-2-fluoroethyl]triazole
CID 70502517
1-[2-(4-Chlorophenyl)-2-fluoro-3-(4-fluorophenyl)propyl]triazole
CID 70502559

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole (CID 70501767) is 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole is FC(CSc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole?
The InChIKey is WQGCUJNZWVHYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3S/c18-14-3-1-13(2-4-14)17(20,11-23-10-9-21-22-23)12-24-16-7-5-15(19)6-8-16/h1-10H,11-12H2.
What are the key properties of 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole?
1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole has a molecular weight of 382.29 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole is sourced from PubChem (CID 70501767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).