7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C12H14N4O2S — CID 61347448

IUPAC7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nc(SCc2cc3c(cc2N)OCCO3)n[nH]1
InChIInChI=1S/C12H14N4O2S/c1-7-14-12(16-15-7)19-6-8-4-10-11(5-9(8)13)18-3-2-17-10/h4-5H,2-3,6,13H2,1H3,(H,14,15,16)
InChIKeyAHCHZZGCZWCHGS-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.76
Rot. Bonds3

About 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 61347448) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID61347448
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nc(SCc2cc3c(cc2N)OCCO3)n[nH]1
InChIInChI=1S/C12H14N4O2S/c1-7-14-12(16-15-7)19-6-8-4-10-11(5-9(8)13)18-3-2-17-10/h4-5H,2-3,6,13H2,1H3,(H,14,15,16)
InChIKeyAHCHZZGCZWCHGS-UHFFFAOYSA-N
XLogP1.76
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 61347448) is 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1nc(SCc2cc3c(cc2N)OCCO3)n[nH]1.
What is the InChIKey of 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is AHCHZZGCZWCHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7-14-12(16-15-7)19-6-8-4-10-11(5-9(8)13)18-3-2-17-10/h4-5H,2-3,6,13H2,1H3,(H,14,15,16).
What are the key properties of 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 278.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 61347448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).