3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione

C12H12N4O2S — CID 2746016

IUPAC3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1nnnn1-c1ccccc1)C(C)=O
InChIInChI=1S/C12H12N4O2S/c1-8(17)11(9(2)18)19-12-13-14-15-16(12)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyGJXNRUUKYNYVHN-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.30
Rot. Bonds5

About 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione

3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione (PubChem CID 2746016) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione
PubChem CID2746016
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1nnnn1-c1ccccc1)C(C)=O
InChIInChI=1S/C12H12N4O2S/c1-8(17)11(9(2)18)19-12-13-14-15-16(12)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyGJXNRUUKYNYVHN-UHFFFAOYSA-N
XLogP1.30
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione?
The IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione (CID 2746016) is 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione.
What is the SMILES notation for 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione?
The canonical SMILES for 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione is CC(=O)C(Sc1nnnn1-c1ccccc1)C(C)=O.
What is the InChIKey of 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione?
The InChIKey is GJXNRUUKYNYVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8(17)11(9(2)18)19-12-13-14-15-16(12)10-6-4-3-5-7-10/h3-7,11H,1-2H3.
What are the key properties of 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione?
3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione has a molecular weight of 276.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyltetrazol-5-yl)sulfanylpentane-2,4-dione is sourced from PubChem (CID 2746016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).