6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione

C12H8FN5O2S — CID 80746831

IUPAC6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3nnnn3C3CC3)c(F)cc2C1=O
InChIInChI=1S/C12H8FN5O2S/c13-7-3-6-8(14-11(20)10(6)19)4-9(7)21-12-15-16-17-18(12)5-1-2-5/h3-5H,1-2H2,(H,14,19,20)
InChIKeySYRGEQKTTQAKDA-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.43
Rot. Bonds3

About 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione

6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione (PubChem CID 80746831) has the molecular formula C12H8FN5O2S and a molecular weight of 305.29 g/mol. Its IUPAC name is 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione
PubChem CID80746831
Molecular FormulaC12H8FN5O2S
Molecular Weight305.29 g/mol
Exact Mass305.04
IUPAC Name6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3nnnn3C3CC3)c(F)cc2C1=O
InChIInChI=1S/C12H8FN5O2S/c13-7-3-6-8(14-11(20)10(6)19)4-9(7)21-12-15-16-17-18(12)5-1-2-5/h3-5H,1-2H2,(H,14,19,20)
InChIKeySYRGEQKTTQAKDA-UHFFFAOYSA-N
XLogP1.43
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione (CID 80746831) is 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione is O=C1Nc2cc(Sc3nnnn3C3CC3)c(F)cc2C1=O.
What is the InChIKey of 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The InChIKey is SYRGEQKTTQAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5O2S/c13-7-3-6-8(14-11(20)10(6)19)4-9(7)21-12-15-16-17-18(12)5-1-2-5/h3-5H,1-2H2,(H,14,19,20).
What are the key properties of 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione has a molecular weight of 305.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80746831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).