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

C9H12N6S — CID 19587766

IUPAC3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cnn(C)c1
InChIInChI=1S/C9H12N6S/c1-3-8-12-13-9(16)15(8)11-5-7-4-10-14(2)6-7/h4-6H,3H2,1-2H3,(H,13,16)/b11-5+
InChIKeyNPRYQUBLHBQPOX-VZUCSPMQSA-N
MW236.30 g/mol
LogP1.12
Rot. Bonds3

About 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 19587766) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID19587766
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cnn(C)c1
InChIInChI=1S/C9H12N6S/c1-3-8-12-13-9(16)15(8)11-5-7-4-10-14(2)6-7/h4-6H,3H2,1-2H3,(H,13,16)/b11-5+
InChIKeyNPRYQUBLHBQPOX-VZUCSPMQSA-N
XLogP1.12
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.12
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-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 19587766) is 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1cnn(C)c1.
What is the InChIKey of 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NPRYQUBLHBQPOX-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H12N6S/c1-3-8-12-13-9(16)15(8)11-5-7-4-10-14(2)6-7/h4-6H,3H2,1-2H3,(H,13,16)/b11-5+.
What are the key properties of 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19587766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).