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

C10H10N4O2S — CID 977117

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C10H10N4O2S/c11-9-12-10(14-13-9)17-4-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H3,11,12,13,14)
InChIKeyAKTFEEZWKATZMK-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.41
Rot. Bonds3

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

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 977117) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID977117
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C10H10N4O2S/c11-9-12-10(14-13-9)17-4-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H3,11,12,13,14)
InChIKeyAKTFEEZWKATZMK-UHFFFAOYSA-N
XLogP1.41
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 977117) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is AKTFEEZWKATZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-9-12-10(14-13-9)17-4-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H3,11,12,13,14).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 250.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 977117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).