3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

C18H17ClFN3S — CID 17372005

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(-n2c(Cc3c(F)cccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C18H17ClFN3S/c1-11(2)12-6-8-13(9-7-12)23-17(21-22-18(23)24)10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,22,24)
InChIKeyWQQGTUVSOBJTRI-UHFFFAOYSA-N
MW361.87 g/mol
LogP5.44
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17372005) has the molecular formula C18H17ClFN3S and a molecular weight of 361.87 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID17372005
Molecular FormulaC18H17ClFN3S
Molecular Weight361.87 g/mol
Exact Mass361.08
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(-n2c(Cc3c(F)cccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C18H17ClFN3S/c1-11(2)12-6-8-13(9-7-12)23-17(21-22-18(23)24)10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,22,24)
InChIKeyWQQGTUVSOBJTRI-UHFFFAOYSA-N
XLogP5.44
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 17372005) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(-n2c(Cc3c(F)cccc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WQQGTUVSOBJTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3S/c1-11(2)12-6-8-13(9-7-12)23-17(21-22-18(23)24)10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,22,24).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 361.87 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).