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

C10H10FN3S — CID 174868076

IUPAC4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nncn1Cc1ccc(F)cc1
InChIInChI=1S/C10H10FN3S/c1-15-10-13-12-7-14(10)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKeyXBYVPOGIAWMLLA-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.19
Rot. Bonds3

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

4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole (PubChem CID 174868076) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole
PubChem CID174868076
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nncn1Cc1ccc(F)cc1
InChIInChI=1S/C10H10FN3S/c1-15-10-13-12-7-14(10)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKeyXBYVPOGIAWMLLA-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Phenylmethyl)-1H-1,2,4-triazole
CID 22458
3-(2-Fluorophenyl)-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 3087998
4H-1,2,4-Triazole, 3-(4-fluorophenyl)-4-methyl-5-(methylthio)-
CID 3088008
4H-1,2,4-Triazole, 4-ethyl-3-(2-fluorophenyl)-5-(methylthio)-
CID 3088009
1-Benzyl-5-(phenylmethylthio)-1,2,4-triazole
CID 675230
1-(4-methylbenzyl)-5-[(4-methylbenzyl)thio]-1H-1,2,4-triazole
CID 675235
1H-1,2,4-Triazole, 3-(3-fluorophenyl)-4-methyl-5-(methylthio)-
CID 3072804
3-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 878923
1-[(2,4-Difluorophenyl)methyl]-1,2,4-triazole
CID 44206889
4-Benzyl-4h-1,2,4-triazole
CID 2322494
1-Benzyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine
CID 15578942
4-ethyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl methyl sulfide
CID 3871549

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole (CID 174868076) is 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole is CSc1nncn1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole?
The InChIKey is XBYVPOGIAWMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-15-10-13-12-7-14(10)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole?
4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole has a molecular weight of 223.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 174868076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).