4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C8H8N4S — CID 757582

IUPAC4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-3-2-4-9-5-6/h2-5H,1H3,(H,11,13)
InChIKeyFTWADHGHCZRHFC-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.54
Rot. Bonds1

About 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 757582) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID757582
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-3-2-4-9-5-6/h2-5H,1H3,(H,11,13)
InChIKeyFTWADHGHCZRHFC-UHFFFAOYSA-N
XLogP1.54
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nicothiazone
CID 6474573
4-Acetylpyridine thiosemicarbazone
CID 9561388
Hydrazinecarbothioamide, 2-(1-(3-pyridinyl)ethylidene)-, (E)-
CID 5743115
N,N'-Bis(3-pyridinylmethyl)thiourea
CID 688139
4-Formylpyridine thiosemicarbazone
CID 6433252
4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
N,N-Dimethyl-2-[1-(2-pyridinyl)ethylidene]hydrazinecarbothioamide
CID 3005617
N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5484394
4-(Propan-2-yl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 971075
1H-1,2,4-Triazole-3-thiol, 5-(4-pyridyl)-
CID 920433
N'-(1-(Pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide
CID 3003931
1-Piperidinecarbothioic acid, 2-(1-(2-pyridinyl)ethylidene)hydrazide
CID 3005684

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 757582) is 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FTWADHGHCZRHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-3-2-4-9-5-6/h2-5H,1H3,(H,11,13).
What are the key properties of 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 192.25 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 757582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).