4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione

C9H6ClF2N3S — CID 83088034

IUPAC4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C9H6ClF2N3S/c1-4-13-14-9(16)15(4)8-6(10)2-5(11)3-7(8)12/h2-3H,1H3,(H,14,16)
InChIKeyWBHITKMXLSQQBO-UHFFFAOYSA-N
MW261.68 g/mol
LogP3.17
Rot. Bonds1

About 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione

4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 83088034) has the molecular formula C9H6ClF2N3S and a molecular weight of 261.68 g/mol. Its IUPAC name is 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID83088034
Molecular FormulaC9H6ClF2N3S
Molecular Weight261.68 g/mol
Exact Mass260.99
IUPAC Name4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C9H6ClF2N3S/c1-4-13-14-9(16)15(4)8-6(10)2-5(11)3-7(8)12/h2-3H,1H3,(H,14,16)
InChIKeyWBHITKMXLSQQBO-UHFFFAOYSA-N
XLogP3.17
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951873
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 865371
4-(3,4-Difluorophenyl)-3-methyl-4,5-dihydro-1h-1,2,4-triazole-5-thione
CID 29072958
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 29073660
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 12207327
4-(2-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 13375836
4-(3-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 17372459
4-(2-chloro-4-iodophenyl)-3-trifluoromethyl-4,5-dihydro-1-methyl-1,2,4-triazol-5(1H)-thione
CID 19025451
4-(2-chloro-6-fluorophenyl)-3-nonyl-1H-1,2,4-triazole-5-thione
CID 21559365
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 22752099
4-(2-chlorophenyl)-5-(2,4-difluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 67481576

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 83088034) is 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WBHITKMXLSQQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3S/c1-4-13-14-9(16)15(4)8-6(10)2-5(11)3-7(8)12/h2-3H,1H3,(H,14,16).
What are the key properties of 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 261.68 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83088034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).