3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole

C20H16FN3OS — CID 7112522

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C20H16FN3OS/c1-14-4-10-17(11-5-14)24-19(18-3-2-12-25-18)22-23-20(24)26-13-15-6-8-16(21)9-7-15/h2-12H,13H2,1H3
InChIKeyBJAJYGFITDAOCK-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.27
Rot. Bonds5

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

3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 7112522) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID7112522
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C20H16FN3OS/c1-14-4-10-17(11-5-14)24-19(18-3-2-12-25-18)22-23-20(24)26-13-15-6-8-16(21)9-7-15/h2-12H,13H2,1H3
InChIKeyBJAJYGFITDAOCK-UHFFFAOYSA-N
XLogP5.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724331
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 4210425
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole
CID 7112553
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718358
3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 2048331
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 90488219
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277165
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole (CID 7112522) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2ccco2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is BJAJYGFITDAOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-14-4-10-17(11-5-14)24-19(18-3-2-12-25-18)22-23-20(24)26-13-15-6-8-16(21)9-7-15/h2-12H,13H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 365.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7112522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).