5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione

C10H10FN3S — CID 25431

IUPAC5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
SMILESCn1nc(-c2cccc(F)c2)n(C)c1=S
InChIInChI=1S/C10H10FN3S/c1-13-9(12-14(2)10(13)15)7-4-3-5-8(11)6-7/h3-6H,1-2H3
InChIKeyIWDUZEHNLHFBRZ-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.29
Rot. Bonds1

About 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione

5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione (PubChem CID 25431) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
PubChem CID25431
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
SMILESCn1nc(-c2cccc(F)c2)n(C)c1=S
InChIInChI=1S/C10H10FN3S/c1-13-9(12-14(2)10(13)15)7-4-3-5-8(11)6-7/h3-6H,1-2H3
InChIKeyIWDUZEHNLHFBRZ-UHFFFAOYSA-N
XLogP2.29
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
5-(3-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 83882734
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
CID 115398189
5-chloro-2-(3-fluorophenyl)-1-methylbenzimidazole
CID 47272714
1-fluoro-3-(3-fluorophenyl)-5-methylbenzene
CID 46313952
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17440465
2,4-bis(3-fluorophenyl)-6-methyl-1,3,5-triazine
CID 134472353
ethane;1-fluoro-3-methylbenzene
CID 123790085
3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine
CID 43158703
4-chloro-5-(3-fluorophenyl)-2-methylpyrazole-3-carbaldehyde
CID 83912392
4-ethyl-5-(3-fluorophenyl)-1-methylpyrazol-3-amine
CID 105474027
2-(3-fluorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65034830

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione (CID 25431) is 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione is Cn1nc(-c2cccc(F)c2)n(C)c1=S.
What is the InChIKey of 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The InChIKey is IWDUZEHNLHFBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-13-9(12-14(2)10(13)15)7-4-3-5-8(11)6-7/h3-6H,1-2H3.
What are the key properties of 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione has a molecular weight of 223.28 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 25431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).