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

C20H15F2N3OS — CID 2047939

IUPAC3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESFc1cccc(CSc2nnc(-c3ccccc3F)n2Cc2ccco2)c1
InChIInChI=1S/C20H15F2N3OS/c21-15-6-3-5-14(11-15)13-27-20-24-23-19(17-8-1-2-9-18(17)22)25(20)12-16-7-4-10-26-16/h1-11H,12-13H2
InChIKeySGSRNMRNXBYCSP-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.16
Rot. Bonds6

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

3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 2047939) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID2047939
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESFc1cccc(CSc2nnc(-c3ccccc3F)n2Cc2ccco2)c1
InChIInChI=1S/C20H15F2N3OS/c21-15-6-3-5-14(11-15)13-27-20-24-23-19(17-8-1-2-9-18(17)22)25(20)12-16-7-4-10-26-16/h1-11H,12-13H2
InChIKeySGSRNMRNXBYCSP-UHFFFAOYSA-N
XLogP5.16
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2018799
3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4675124
methyl 3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78797562
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975345
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 3965463
5-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9292284
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
CID 112771264
2-[5-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 662263
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2039565
N-(4-acetamidophenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040418
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 78793305
N-(2,6-dibromo-4-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1399864

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 2047939) is 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is Fc1cccc(CSc2nnc(-c3ccccc3F)n2Cc2ccco2)c1.
What is the InChIKey of 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is SGSRNMRNXBYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c21-15-6-3-5-14(11-15)13-27-20-24-23-19(17-8-1-2-9-18(17)22)25(20)12-16-7-4-10-26-16/h1-11H,12-13H2.
What are the key properties of 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 383.42 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 2047939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).