4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione

C13H15N3O2S2 — CID 81040120

IUPAC4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCCC1Cn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S2/c17-20(18)8-4-7-11(20)9-16-12(14-15-13(16)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)
InChIKeyCYMJBLIFJSZIKE-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.18
Rot. Bonds3

About 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 81040120) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID81040120
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCCC1Cn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S2/c17-20(18)8-4-7-11(20)9-16-12(14-15-13(16)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)
InChIKeyCYMJBLIFJSZIKE-UHFFFAOYSA-N
XLogP2.18
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 81040120) is 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione is O=S1(=O)CCCC1Cn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CYMJBLIFJSZIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c17-20(18)8-4-7-11(20)9-16-12(14-15-13(16)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19).
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 309.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 81040120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).