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

C9H12N6S — CID 4775531

IUPAC4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(C=Nn2cn[nH]c2=S)c(C)n1
InChIInChI=1S/C9H12N6S/c1-3-14-5-8(7(2)13-14)4-11-15-6-10-12-9(15)16/h4-6H,3H2,1-2H3,(H,12,16)
InChIKeyJHAPFORHHMXACP-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.35
Rot. Bonds3

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

4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4775531) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4775531
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(C=Nn2cn[nH]c2=S)c(C)n1
InChIInChI=1S/C9H12N6S/c1-3-14-5-8(7(2)13-14)4-11-15-6-10-12-9(15)16/h4-6H,3H2,1-2H3,(H,12,16)
InChIKeyJHAPFORHHMXACP-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4775531) is 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCn1cc(C=Nn2cn[nH]c2=S)c(C)n1.
What is the InChIKey of 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JHAPFORHHMXACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S/c1-3-14-5-8(7(2)13-14)4-11-15-6-10-12-9(15)16/h4-6H,3H2,1-2H3,(H,12,16).
What are the key properties of 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).