1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine

C13H16N4O2S — CID 64531426

IUPAC1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(NCCCc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C13H16N4O2S/c18-20(19)8-11(10-4-1-2-5-12(10)20)14-7-3-6-13-15-9-16-17-13/h1-2,4-5,9,11,14H,3,6-8H2,(H,15,16,17)
InChIKeyJSXXCNFDUNIKFK-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.86
Rot. Bonds5

About 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine

1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 64531426) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID64531426
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(NCCCc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C13H16N4O2S/c18-20(19)8-11(10-4-1-2-5-12(10)20)14-7-3-6-13-15-9-16-17-13/h1-2,4-5,9,11,14H,3,6-8H2,(H,15,16,17)
InChIKeyJSXXCNFDUNIKFK-UHFFFAOYSA-N
XLogP0.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine (CID 64531426) is 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine is O=S1(=O)CC(NCCCc2ncn[nH]2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is JSXXCNFDUNIKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c18-20(19)8-11(10-4-1-2-5-12(10)20)14-7-3-6-13-15-9-16-17-13/h1-2,4-5,9,11,14H,3,6-8H2,(H,15,16,17).
What are the key properties of 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine?
1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 292.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 64531426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).