4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C11H9ClF3N3S — CID 134112947

IUPAC4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCc1cccc(Cl)c1-n1c(C(F)(F)F)nn(C)c1=S
InChIInChI=1S/C11H9ClF3N3S/c1-6-4-3-5-7(12)8(6)18-9(11(13,14)15)16-17(2)10(18)19/h3-5H,1-2H3
InChIKeyJZMKVKXTHNQITN-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.92
Rot. Bonds1

About 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione

4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 134112947) has the molecular formula C11H9ClF3N3S and a molecular weight of 307.73 g/mol. Its IUPAC name is 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID134112947
Molecular FormulaC11H9ClF3N3S
Molecular Weight307.73 g/mol
Exact Mass307.02
IUPAC Name4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCc1cccc(Cl)c1-n1c(C(F)(F)F)nn(C)c1=S
InChIInChI=1S/C11H9ClF3N3S/c1-6-4-3-5-7(12)8(6)18-9(11(13,14)15)16-17(2)10(18)19/h3-5H,1-2H3
InChIKeyJZMKVKXTHNQITN-UHFFFAOYSA-N
XLogP3.92
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 134112947) is 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is Cc1cccc(Cl)c1-n1c(C(F)(F)F)nn(C)c1=S.
What is the InChIKey of 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is JZMKVKXTHNQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3S/c1-6-4-3-5-7(12)8(6)18-9(11(13,14)15)16-17(2)10(18)19/h3-5H,1-2H3.
What are the key properties of 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 307.73 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 134112947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).