3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C10H10FN3S — CID 878923

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(F)cc1
InChIInChI=1S/C10H10FN3S/c1-14-7-12-13-10(14)15-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKeyZFMGGEAHIPXWND-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.25
Rot. Bonds3

About 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 878923) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID878923
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(F)cc1
InChIInChI=1S/C10H10FN3S/c1-14-7-12-13-10(14)15-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKeyZFMGGEAHIPXWND-UHFFFAOYSA-N
XLogP2.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.25
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
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
3-((3-Bromobenzyl)thio)-4-methyl-4h-1,2,4-triazole
CID 889614
3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
3-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925
5-[(4-fluorobenzyl)sulfanyl]-1-methyl-1H-tetrazole
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-Fluoronaphthyl)methylthio]-4-methyl-1,2,4-triazole
CID 777683

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 878923) is 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is ZFMGGEAHIPXWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-14-7-12-13-10(14)15-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 223.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 878923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).