1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione

C16H11N5O2S — CID 57171481

IUPAC1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione
SMILESO=C1C(=O)N(C(S)c2nnnn2-c2ccccc2)c2ccccc21
InChIInChI=1S/C16H11N5O2S/c22-13-11-8-4-5-9-12(11)20(15(13)23)16(24)14-17-18-19-21(14)10-6-2-1-3-7-10/h1-9,16,24H
InChIKeyPSYABIMLQFZVCN-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.82
Rot. Bonds3

About 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione

1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione (PubChem CID 57171481) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione
PubChem CID57171481
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione
SMILESO=C1C(=O)N(C(S)c2nnnn2-c2ccccc2)c2ccccc21
InChIInChI=1S/C16H11N5O2S/c22-13-11-8-4-5-9-12(11)20(15(13)23)16(24)14-17-18-19-21(14)10-6-2-1-3-7-10/h1-9,16,24H
InChIKeyPSYABIMLQFZVCN-UHFFFAOYSA-N
XLogP1.82
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione?
The IUPAC name of 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione (CID 57171481) is 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione.
What is the SMILES notation for 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione?
The canonical SMILES for 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione is O=C1C(=O)N(C(S)c2nnnn2-c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione?
The InChIKey is PSYABIMLQFZVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c22-13-11-8-4-5-9-12(11)20(15(13)23)16(24)14-17-18-19-21(14)10-6-2-1-3-7-10/h1-9,16,24H.
What are the key properties of 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione?
1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione has a molecular weight of 337.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyltetrazol-5-yl)-sulfanylmethyl]indole-2,3-dione is sourced from PubChem (CID 57171481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).