4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione

C16H12ClF2N3O2S2 — CID 160983369

IUPAC4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)(F)S(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C16H12ClF2N3O2S2/c1-10-8-11(2-7-14(10)17)16(18,19)26(23,24)13-5-3-12(4-6-13)22-9-20-21-15(22)25/h2-9H,1H3,(H,21,25)
InChIKeySZUMGAOJFFXXLO-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.41
Rot. Bonds4

About 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione

4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 160983369) has the molecular formula C16H12ClF2N3O2S2 and a molecular weight of 415.87 g/mol. Its IUPAC name is 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID160983369
Molecular FormulaC16H12ClF2N3O2S2
Molecular Weight415.87 g/mol
Exact Mass415.00
IUPAC Name4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)(F)S(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C16H12ClF2N3O2S2/c1-10-8-11(2-7-14(10)17)16(18,19)26(23,24)13-5-3-12(4-6-13)22-9-20-21-15(22)25/h2-9H,1H3,(H,21,25)
InChIKeySZUMGAOJFFXXLO-UHFFFAOYSA-N
XLogP4.41
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione (CID 160983369) is 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C(F)(F)S(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl.
What is the InChIKey of 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SZUMGAOJFFXXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O2S2/c1-10-8-11(2-7-14(10)17)16(18,19)26(23,24)13-5-3-12(4-6-13)22-9-20-21-15(22)25/h2-9H,1H3,(H,21,25).
What are the key properties of 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 415.87 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 160983369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).