4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C8H10N6S — CID 19580815

IUPAC4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1c(/C=N/n2cn[nH]c2=S)cnn1C
InChIInChI=1S/C8H10N6S/c1-6-7(3-10-13(6)2)4-11-14-5-9-12-8(14)15/h3-5H,1-2H3,(H,12,15)/b11-4+
InChIKeyQEVIMIIIWGSOJW-NYYWCZLTSA-N
MW222.28 g/mol
LogP0.86
Rot. Bonds2

About 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 19580815) has the molecular formula C8H10N6S and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID19580815
Molecular FormulaC8H10N6S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Name4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1c(/C=N/n2cn[nH]c2=S)cnn1C
InChIInChI=1S/C8H10N6S/c1-6-7(3-10-13(6)2)4-11-14-5-9-12-8(14)15/h3-5H,1-2H3,(H,12,15)/b11-4+
InChIKeyQEVIMIIIWGSOJW-NYYWCZLTSA-N
XLogP0.86
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.86
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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Related Compounds

4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858517
4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775531
4-[(Z)-(2,5-dimethylpyrazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211266
N-[(1,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine
CID 784975
4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519071
4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873774
4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672845
4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136920925
4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9296133
4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 24883619
4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7710582

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 19580815) is 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1c(/C=N/n2cn[nH]c2=S)cnn1C.
What is the InChIKey of 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QEVIMIIIWGSOJW-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H10N6S/c1-6-7(3-10-13(6)2)4-11-14-5-9-12-8(14)15/h3-5H,1-2H3,(H,12,15)/b11-4+.
What are the key properties of 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 222.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19580815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).