3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one

C14H18N3OS+ — CID 4573900

IUPAC3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one
SMILESCC(C)(C)C(=O)CSc1nc[nH][n+]1-c1ccccc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)12(18)9-19-13-15-10-16-17(13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/p+1
InChIKeyBQDWICWJYYXCDJ-UHFFFAOYSA-O
MW276.38 g/mol
LogP2.39
Rot. Bonds4

About 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one

3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one (PubChem CID 4573900) has the molecular formula C14H18N3OS+ and a molecular weight of 276.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one
PubChem CID4573900
Molecular FormulaC14H18N3OS+
Molecular Weight276.38 g/mol
Exact Mass276.12
IUPAC Name3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one
SMILESCC(C)(C)C(=O)CSc1nc[nH][n+]1-c1ccccc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)12(18)9-19-13-15-10-16-17(13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/p+1
InChIKeyBQDWICWJYYXCDJ-UHFFFAOYSA-O
XLogP2.39
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one (CID 4573900) is 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one is CC(C)(C)C(=O)CSc1nc[nH][n+]1-c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one?
The InChIKey is BQDWICWJYYXCDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3OS/c1-14(2,3)12(18)9-19-13-15-10-16-17(13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/p+1.
What are the key properties of 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one?
3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 4573900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).