1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one

C16H15N3O2S — CID 976848

IUPAC1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESCSc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-22-16-17-15(13-8-5-11-21-13)18-19(16)14(20)10-9-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3
InChIKeyNTBLKUKQLAUQNZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.53
Rot. Bonds5

About 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one

1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (PubChem CID 976848) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
PubChem CID976848
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESCSc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-22-16-17-15(13-8-5-11-21-13)18-19(16)14(20)10-9-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3
InChIKeyNTBLKUKQLAUQNZ-UHFFFAOYSA-N
XLogP3.53
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(Furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 977140
3-(2-furyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 746040
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
(2-Chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
CID 3586642
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
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426
1-(2-furoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 828537
1-(4-fluorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828589

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (CID 976848) is 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one is CSc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is NTBLKUKQLAUQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-22-16-17-15(13-8-5-11-21-13)18-19(16)14(20)10-9-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 313.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 976848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).