3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole

C19H13ClFN3OS — CID 5092108

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C19H13ClFN3OS/c20-15-8-4-9-16(21)14(15)12-26-19-23-22-18(17-10-5-11-25-17)24(19)13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyPDBTXFFTXJUQIY-UHFFFAOYSA-N
MW385.85 g/mol
LogP5.61
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole (PubChem CID 5092108) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
PubChem CID5092108
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C19H13ClFN3OS/c20-15-8-4-9-16(21)14(15)12-26-19-23-22-18(17-10-5-11-25-17)24(19)13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyPDBTXFFTXJUQIY-UHFFFAOYSA-N
XLogP5.61
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 3466569
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799445
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3810232
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole (CID 5092108) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole is Fc1cccc(Cl)c1CSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is PDBTXFFTXJUQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c20-15-8-4-9-16(21)14(15)12-26-19-23-22-18(17-10-5-11-25-17)24(19)13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 385.85 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 5092108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).