3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C10H9ClFN3S — CID 613711

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C10H9ClFN3S/c1-15-6-13-14-10(15)16-5-7-2-3-8(12)4-9(7)11/h2-4,6H,5H2,1H3
InChIKeyVZLVYRTWDJZQSB-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.90
Rot. Bonds3

About 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 613711) has the molecular formula C10H9ClFN3S and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID613711
Molecular FormulaC10H9ClFN3S
Molecular Weight257.72 g/mol
Exact Mass257.02
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C10H9ClFN3S/c1-15-6-13-14-10(15)16-5-7-2-3-8(12)4-9(7)11/h2-4,6H,5H2,1H3
InChIKeyVZLVYRTWDJZQSB-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
3-Chloro-4-{[(4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}benzonitrile
CID 685255
5-(2-Chloro-benzylsulfanyl)-1H-[1,2,4]triazole
CID 706537
3-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 878923
3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 903937
3-(((4-chlorophenyl)methyl)sulfanyl)-4H-1,2,4-triazol-4-amine
CID 2364771
5-[(3-chlorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 682827
4-Methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 9835228
3-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 609257
4-tert-Butyl-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide
CID 610340

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 613711) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is VZLVYRTWDJZQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S/c1-15-6-13-14-10(15)16-5-7-2-3-8(12)4-9(7)11/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 257.72 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 613711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).