1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole

C15H13ClFN3S — CID 70502650

IUPAC1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole
SMILESCc1sccc1C(F)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClFN3S/c1-11-14(6-9-21-11)15(17,10-20-8-7-18-19-20)12-2-4-13(16)5-3-12/h2-9H,10H2,1H3
InChIKeySMSIXNXZLTVEAR-UHFFFAOYSA-N
MW321.81 g/mol
LogP4.21
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole

1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole (PubChem CID 70502650) has the molecular formula C15H13ClFN3S and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole
PubChem CID70502650
Molecular FormulaC15H13ClFN3S
Molecular Weight321.81 g/mol
Exact Mass321.05
IUPAC Name1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole
SMILESCc1sccc1C(F)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClFN3S/c1-11-14(6-9-21-11)15(17,10-20-8-7-18-19-20)12-2-4-13(16)5-3-12/h2-9H,10H2,1H3
InChIKeySMSIXNXZLTVEAR-UHFFFAOYSA-N
XLogP4.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole
CID 70501735
1-[2-(4-Chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]triazole
CID 70501767
1-[2-(4-Chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]triazole
CID 70501964
1-[2-(4-Chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole
CID 70502061
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)-3-[2-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]triazole
CID 70502376
4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole
CID 70502651
1-[2-(4-Chlorophenyl)-3-(3-chlorothiophen-2-yl)-2-fluoropropyl]triazole
CID 70505516

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole (CID 70502650) is 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole is Cc1sccc1C(F)(Cn1ccnn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole?
The InChIKey is SMSIXNXZLTVEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3S/c1-11-14(6-9-21-11)15(17,10-20-8-7-18-19-20)12-2-4-13(16)5-3-12/h2-9H,10H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole?
1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole has a molecular weight of 321.81 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole is sourced from PubChem (CID 70502650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).