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

C12H14N4O2S2 — CID 81039885

IUPAC4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCCC1Cn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C12H14N4O2S2/c17-20(18)7-1-2-10(20)8-16-11(14-15-12(16)19)9-3-5-13-6-4-9/h3-6,10H,1-2,7-8H2,(H,15,19)
InChIKeyFKKKMMXBAALJFI-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.58
Rot. Bonds3

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

4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 81039885) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID81039885
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCCC1Cn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C12H14N4O2S2/c17-20(18)7-1-2-10(20)8-16-11(14-15-12(16)19)9-3-5-13-6-4-9/h3-6,10H,1-2,7-8H2,(H,15,19)
InChIKeyFKKKMMXBAALJFI-UHFFFAOYSA-N
XLogP1.58
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 81040120
4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 81040976
3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 24824935
4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 50961384
4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62978869
4-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
4-(2,3-dimethylbutyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64597187
4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135418187
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 79563228

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 81039885) is 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is O=S1(=O)CCCC1Cn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FKKKMMXBAALJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c17-20(18)7-1-2-10(20)8-16-11(14-15-12(16)19)9-3-5-13-6-4-9/h3-6,10H,1-2,7-8H2,(H,15,19).
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 310.40 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 81039885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).