3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole

C11H10FN3S — CID 129175135

IUPAC3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1S/C=C/c1ccc(F)cc1
InChIInChI=1S/C11H10FN3S/c1-15-8-13-14-11(15)16-7-6-9-2-4-10(12)5-3-9/h2-8H,1H3/b7-6+
InChIKeyHGWRJPVBPMOOEL-VOTSOKGWSA-N
MW235.29 g/mol
LogP2.72
Rot. Bonds3

About 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole

3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 129175135) has the molecular formula C11H10FN3S and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID129175135
Molecular FormulaC11H10FN3S
Molecular Weight235.29 g/mol
Exact Mass235.06
IUPAC Name3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1S/C=C/c1ccc(F)cc1
InChIInChI=1S/C11H10FN3S/c1-15-8-13-14-11(15)16-7-6-9-2-4-10(12)5-3-9/h2-8H,1H3/b7-6+
InChIKeyHGWRJPVBPMOOEL-VOTSOKGWSA-N
XLogP2.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
Sbb040972
CID 719019
3-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925
3-((3-Bromobenzyl)thio)-4-methyl-4h-1,2,4-triazole
CID 889614
5-[(4-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2266188
(E)-1-(2-Fluorophenyl)-N-[3-(methylsulfanyl)-4H-1,2,4-triazol-4-YL]methanimine
CID 9648278
Tetrazole, 5-(2,6-difluorobenzylthio)-1-methyl-
CID 581253
3-[(4-Fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 777683
3-[(2-Bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3242350

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole (CID 129175135) is 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole is Cn1cnnc1S/C=C/c1ccc(F)cc1.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is HGWRJPVBPMOOEL-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10FN3S/c1-15-8-13-14-11(15)16-7-6-9-2-4-10(12)5-3-9/h2-8H,1H3/b7-6+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole?
3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 235.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 129175135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).