3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine

C15H16N4O2S2 — CID 71895382

IUPAC3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
SMILESCc1occc1-c1nnc(SCCS(=O)c2ccccc2)n1N
InChIInChI=1S/C15H16N4O2S2/c1-11-13(7-8-21-11)14-17-18-15(19(14)16)22-9-10-23(20)12-5-3-2-4-6-12/h2-8H,9-10,16H2,1H3
InChIKeyBSIBUIBYOGLCBY-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.46
Rot. Bonds6

About 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine

3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine (PubChem CID 71895382) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
PubChem CID71895382
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
SMILESCc1occc1-c1nnc(SCCS(=O)c2ccccc2)n1N
InChIInChI=1S/C15H16N4O2S2/c1-11-13(7-8-21-11)14-17-18-15(19(14)16)22-9-10-23(20)12-5-3-2-4-6-12/h2-8H,9-10,16H2,1H3
InChIKeyBSIBUIBYOGLCBY-UHFFFAOYSA-N
XLogP2.46
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 43028508
2-(2-methylfuran-3-yl)-5-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-1,3,4-oxadiazole
CID 94133836
1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360844
3-(2-methylfuran-3-yl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861750
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 24675003
3-(2-methylfuran-3-yl)-5-[(2S)-4-phenylsulfanylbutan-2-yl]sulfanyl-1,2,4-triazol-4-amine
CID 97002332
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
3-(2-methylfuran-3-yl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 35168947
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028507
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 24596592
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 29312254

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine (CID 71895382) is 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine is Cc1occc1-c1nnc(SCCS(=O)c2ccccc2)n1N.
What is the InChIKey of 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine?
The InChIKey is BSIBUIBYOGLCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-11-13(7-8-21-11)14-17-18-15(19(14)16)22-9-10-23(20)12-5-3-2-4-6-12/h2-8H,9-10,16H2,1H3.
What are the key properties of 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine?
3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine has a molecular weight of 348.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 71895382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).