3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine

C13H16N4O2S2 — CID 95922161

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine
SMILESCSCCc1nnc(SCc2ccc3c(c2)OCO3)n1N
InChIInChI=1S/C13H16N4O2S2/c1-20-5-4-12-15-16-13(17(12)14)21-7-9-2-3-10-11(6-9)19-8-18-10/h2-3,6H,4-5,7-8,14H2,1H3
InChIKeyBZVCINIPERXPEM-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.92
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine (PubChem CID 95922161) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine
PubChem CID95922161
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine
SMILESCSCCc1nnc(SCc2ccc3c(c2)OCO3)n1N
InChIInChI=1S/C13H16N4O2S2/c1-20-5-4-12-15-16-13(17(12)14)21-7-9-2-3-10-11(6-9)19-8-18-10/h2-3,6H,4-5,7-8,14H2,1H3
InChIKeyBZVCINIPERXPEM-UHFFFAOYSA-N
XLogP1.92
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082
3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine
CID 122149459
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2637438
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine
CID 7246673
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257008
3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine
CID 28915638
1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 17415228
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine (CID 95922161) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine is CSCCc1nnc(SCc2ccc3c(c2)OCO3)n1N.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine?
The InChIKey is BZVCINIPERXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-20-5-4-12-15-16-13(17(12)14)21-7-9-2-3-10-11(6-9)19-8-18-10/h2-3,6H,4-5,7-8,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine has a molecular weight of 324.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 95922161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).