2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C21H17N3O3S — CID 1163060

IUPAC2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1ccccc1
InChIInChI=1S/C21H17N3O3S/c25-17-10-8-16(9-11-17)20-22-23-21(24(20)13-18-7-4-12-27-18)28-14-19(26)15-5-2-1-3-6-15/h1-12,25H,13-14H2
InChIKeyRFQYUDBIZBPLKN-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.27
Rot. Bonds7

About 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1163060) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1163060
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1ccccc1
InChIInChI=1S/C21H17N3O3S/c25-17-10-8-16(9-11-17)20-22-23-21(24(20)13-18-7-4-12-27-18)28-14-19(26)15-5-2-1-3-6-15/h1-12,25H,13-14H2
InChIKeyRFQYUDBIZBPLKN-UHFFFAOYSA-N
XLogP4.27
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-furyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 746040
4-(3-Furan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-benzene-1,2-diol
CID 937977
3-(furan-2-yl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 938394
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 3586645
3-(2-Furyl)-5-((3-methoxybenzyl)thio)-4-methyl-4H-1,2,4-triazole
CID 662459
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
2-((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E,2E)-3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6885043
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3586644
6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3629419

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1163060) is 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1ccccc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is RFQYUDBIZBPLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-17-10-8-16(9-11-17)20-22-23-21(24(20)13-18-7-4-12-27-18)28-14-19(26)15-5-2-1-3-6-15/h1-12,25H,13-14H2.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 391.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1163060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).