3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione

C11H12N4S2 — CID 103063641

IUPAC3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1C1CCSC1
InChIInChI=1S/C11H12N4S2/c16-11-14-13-10(8-2-1-4-12-6-8)15(11)9-3-5-17-7-9/h1-2,4,6,9H,3,5,7H2,(H,14,16)
InChIKeyDUOGAVMLGOOZMY-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.68
Rot. Bonds2

About 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione

3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 103063641) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID103063641
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1C1CCSC1
InChIInChI=1S/C11H12N4S2/c16-11-14-13-10(8-2-1-4-12-6-8)15(11)9-3-5-17-7-9/h1-2,4,6,9H,3,5,7H2,(H,14,16)
InChIKeyDUOGAVMLGOOZMY-UHFFFAOYSA-N
XLogP2.68
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43331916
4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61480161
4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 64916424
4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114504953
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 103064921
4-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione (CID 103063641) is 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1C1CCSC1.
What is the InChIKey of 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DUOGAVMLGOOZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c16-11-14-13-10(8-2-1-4-12-6-8)15(11)9-3-5-17-7-9/h1-2,4,6,9H,3,5,7H2,(H,14,16).
What are the key properties of 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione?
3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 264.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103063641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).