3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole

C16H13ClFN3S — CID 2103565

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN3S/c1-21-15(12-5-7-14(18)8-6-12)19-20-16(21)22-10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3
InChIKeyHKJKWWXPVSUEGA-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.57
Rot. Bonds4

About 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 2103565) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID2103565
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN3S/c1-21-15(12-5-7-14(18)8-6-12)19-20-16(21)22-10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3
InChIKeyHKJKWWXPVSUEGA-UHFFFAOYSA-N
XLogP4.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-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-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17380677
3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole
CID 17383763
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
3-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-methyl-1,2,4-triazole
CID 126112402
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17384096
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole (CID 2103565) is 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole is Cn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is HKJKWWXPVSUEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c1-21-15(12-5-7-14(18)8-6-12)19-20-16(21)22-10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 333.82 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 2103565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).