1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole

C16H13FN6OS — CID 50985202

IUPAC1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole
SMILESCc1nc(-c2ccc(CSc3ncn[nH]3)o2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN6OS/c1-10-20-15(23(22-10)12-4-2-11(17)3-5-12)14-7-6-13(24-14)8-25-16-18-9-19-21-16/h2-7,9H,8H2,1H3,(H,18,19,21)
InChIKeyLAHGYMOGWIZXKO-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.39
Rot. Bonds5

About 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole

1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole (PubChem CID 50985202) has the molecular formula C16H13FN6OS and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole
PubChem CID50985202
Molecular FormulaC16H13FN6OS
Molecular Weight356.39 g/mol
Exact Mass356.09
IUPAC Name1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole
SMILESCc1nc(-c2ccc(CSc3ncn[nH]3)o2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN6OS/c1-10-20-15(23(22-10)12-4-2-11(17)3-5-12)14-7-6-13(24-14)8-25-16-18-9-19-21-16/h2-7,9H,8H2,1H3,(H,18,19,21)
InChIKeyLAHGYMOGWIZXKO-UHFFFAOYSA-N
XLogP3.39
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-Fluoro-phenyl)-2-(5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1090741
N-(4-Fluoro-phenyl)-2-(5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2219479
US10626096, Example 69
CID 146569838
US10626096, Example 68
CID 135340373
N-(3-Fluorophenyl)-2-((5-(furan-2-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1071855
N-(2-fluorophenyl)-2-{[5-(furan-2-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1081739
N-(4-fluorophenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1082896
2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1155137
N-(4-fluorophenyl)-2-{[5-(furan-2-yl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7579958
3-({5-[1-(4-fluorophenyl)-1H-imidazol-2-yl]-2-furyl}thio)-4-methyl-4H-1,2,4-triazole
CID 50959369
2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006068
N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline
CID 123575761

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole (CID 50985202) is 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole is Cc1nc(-c2ccc(CSc3ncn[nH]3)o2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole?
The InChIKey is LAHGYMOGWIZXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6OS/c1-10-20-15(23(22-10)12-4-2-11(17)3-5-12)14-7-6-13(24-14)8-25-16-18-9-19-21-16/h2-7,9H,8H2,1H3,(H,18,19,21).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole?
1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole has a molecular weight of 356.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 50985202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).