3-(disulfanyl)-1H-indazole-6-carbonitrile

C8H5N3S2 — CID 131966466

IUPAC3-(disulfanyl)-1H-indazole-6-carbonitrile
SMILESN#Cc1ccc2c(SS)n[nH]c2c1
InChIInChI=1S/C8H5N3S2/c9-4-5-1-2-6-7(3-5)10-11-8(6)13-12/h1-3,12H,(H,10,11)
InChIKeyIANMWUPNTLQLAY-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.37
Rot. Bonds1

About 3-(disulfanyl)-1H-indazole-6-carbonitrile

3-(disulfanyl)-1H-indazole-6-carbonitrile (PubChem CID 131966466) has the molecular formula C8H5N3S2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-(disulfanyl)-1H-indazole-6-carbonitrile.

Molecular Properties

Compound Name3-(disulfanyl)-1H-indazole-6-carbonitrile
PubChem CID131966466
Molecular FormulaC8H5N3S2
Molecular Weight207.28 g/mol
Exact Mass206.99
IUPAC Name3-(disulfanyl)-1H-indazole-6-carbonitrile
SMILESN#Cc1ccc2c(SS)n[nH]c2c1
InChIInChI=1S/C8H5N3S2/c9-4-5-1-2-6-7(3-5)10-11-8(6)13-12/h1-3,12H,(H,10,11)
InChIKeyIANMWUPNTLQLAY-UHFFFAOYSA-N
XLogP2.37
TPSA52.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)-1H-indazole-6-carbonitrile?
The IUPAC name of 3-(disulfanyl)-1H-indazole-6-carbonitrile (CID 131966466) is 3-(disulfanyl)-1H-indazole-6-carbonitrile.
What is the SMILES notation for 3-(disulfanyl)-1H-indazole-6-carbonitrile?
The canonical SMILES for 3-(disulfanyl)-1H-indazole-6-carbonitrile is N#Cc1ccc2c(SS)n[nH]c2c1.
What is the InChIKey of 3-(disulfanyl)-1H-indazole-6-carbonitrile?
The InChIKey is IANMWUPNTLQLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S2/c9-4-5-1-2-6-7(3-5)10-11-8(6)13-12/h1-3,12H,(H,10,11).
What are the key properties of 3-(disulfanyl)-1H-indazole-6-carbonitrile?
3-(disulfanyl)-1H-indazole-6-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)-1H-indazole-6-carbonitrile is sourced from PubChem (CID 131966466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).