3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole

C22H20FN3OS — CID 112771264

IUPAC3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(SC(C)c2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C22H20FN3OS/c1-15-6-3-4-8-20(15)21-24-25-22(26(21)14-19-7-5-13-27-19)28-16(2)17-9-11-18(23)12-10-17/h3-13,16H,14H2,1-2H3
InChIKeyZNZHMVCFSAAKMY-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.89
Rot. Bonds6

About 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole

3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole (PubChem CID 112771264) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
PubChem CID112771264
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(SC(C)c2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C22H20FN3OS/c1-15-6-3-4-8-20(15)21-24-25-22(26(21)14-19-7-5-13-27-19)28-16(2)17-9-11-18(23)12-10-17/h3-13,16H,14H2,1-2H3
InChIKeyZNZHMVCFSAAKMY-UHFFFAOYSA-N
XLogP5.89
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-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

5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 78812230
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 47016770
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
CID 78901124
3-[4-(furan-2-ylmethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78764591
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 78797530
5-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 78841605
3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2047939
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 112810863
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 78793305
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78793177
1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78793199
3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 78851487

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole (CID 112771264) is 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-c1nnc(SC(C)c2ccc(F)cc2)n1Cc1ccco1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is ZNZHMVCFSAAKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-15-6-3-4-8-20(15)21-24-25-22(26(21)14-19-7-5-13-27-19)28-16(2)17-9-11-18(23)12-10-17/h3-13,16H,14H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole?
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 393.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 112771264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).