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

C10H6ClF3IN3S — CID 19025451

IUPAC4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCn1nc(C(F)(F)F)n(-c2ccc(I)cc2Cl)c1=S
InChIInChI=1S/C10H6ClF3IN3S/c1-17-9(19)18(8(16-17)10(12,13)14)7-3-2-5(15)4-6(7)11/h2-4H,1H3
InChIKeyPHQQKJOFHAHNHD-UHFFFAOYSA-N
MW419.60 g/mol
LogP4.22
Rot. Bonds1

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

4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 19025451) has the molecular formula C10H6ClF3IN3S and a molecular weight of 419.60 g/mol. Its IUPAC name is 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID19025451
Molecular FormulaC10H6ClF3IN3S
Molecular Weight419.60 g/mol
Exact Mass418.90
IUPAC Name4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCn1nc(C(F)(F)F)n(-c2ccc(I)cc2Cl)c1=S
InChIInChI=1S/C10H6ClF3IN3S/c1-17-9(19)18(8(16-17)10(12,13)14)7-3-2-5(15)4-6(7)11/h2-4H,1H3
InChIKeyPHQQKJOFHAHNHD-UHFFFAOYSA-N
XLogP4.22
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 19025451) is 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is Cn1nc(C(F)(F)F)n(-c2ccc(I)cc2Cl)c1=S.
What is the InChIKey of 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is PHQQKJOFHAHNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3IN3S/c1-17-9(19)18(8(16-17)10(12,13)14)7-3-2-5(15)4-6(7)11/h2-4H,1H3.
What are the key properties of 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 419.60 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-iodophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 19025451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).