3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C8H9N5S2 — CID 9358805

IUPAC3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(/C=N\n2c(C)n[nH]c2=S)cs1
InChIInChI=1S/C8H9N5S2/c1-5-11-12-8(14)13(5)9-3-7-4-15-6(2)10-7/h3-4H,1-2H3,(H,12,14)/b9-3-
InChIKeyNVQJJJZPNMLKTK-OQFOIZHKSA-N
MW239.33 g/mol
LogP1.90
Rot. Bonds2

About 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9358805) has the molecular formula C8H9N5S2 and a molecular weight of 239.33 g/mol. Its IUPAC name is 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9358805
Molecular FormulaC8H9N5S2
Molecular Weight239.33 g/mol
Exact Mass239.03
IUPAC Name3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(/C=N\n2c(C)n[nH]c2=S)cs1
InChIInChI=1S/C8H9N5S2/c1-5-11-12-8(14)13(5)9-3-7-4-15-6(2)10-7/h3-4H,1-2H3,(H,12,14)/b9-3-
InChIKeyNVQJJJZPNMLKTK-OQFOIZHKSA-N
XLogP1.90
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9358805) is 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nc(/C=N\n2c(C)n[nH]c2=S)cs1.
What is the InChIKey of 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NVQJJJZPNMLKTK-OQFOIZHKSA-N. The full InChI is InChI=1S/C8H9N5S2/c1-5-11-12-8(14)13(5)9-3-7-4-15-6(2)10-7/h3-4H,1-2H3,(H,12,14)/b9-3-.
What are the key properties of 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 239.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).