3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione

C9H10N4S — CID 174648441

IUPAC3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione
SMILESCc1nnc(-c2ccc[nH]c2=S)n1C
InChIInChI=1S/C9H10N4S/c1-6-11-12-8(13(6)2)7-4-3-5-10-9(7)14/h3-5H,1-2H3,(H,10,14)
InChIKeyZFUDFGAHHAELJK-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.85
Rot. Bonds1

About 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione

3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione (PubChem CID 174648441) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione
PubChem CID174648441
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione
SMILESCc1nnc(-c2ccc[nH]c2=S)n1C
InChIInChI=1S/C9H10N4S/c1-6-11-12-8(13(6)2)7-4-3-5-10-9(7)14/h3-5H,1-2H3,(H,10,14)
InChIKeyZFUDFGAHHAELJK-UHFFFAOYSA-N
XLogP1.85
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione?
The IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione (CID 174648441) is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione?
The canonical SMILES for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione is Cc1nnc(-c2ccc[nH]c2=S)n1C.
What is the InChIKey of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione?
The InChIKey is ZFUDFGAHHAELJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-6-11-12-8(13(6)2)7-4-3-5-10-9(7)14/h3-5H,1-2H3,(H,10,14).
What are the key properties of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione?
3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione has a molecular weight of 206.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyridine-2-thione is sourced from PubChem (CID 174648441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).