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

C9H10F2N6S — CID 4775596

IUPAC3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(C=Nn2c(C(F)F)n[nH]c2=S)cn1
InChIInChI=1S/C9H10F2N6S/c1-2-16-5-6(3-12-16)4-13-17-8(7(10)11)14-15-9(17)18/h3-5,7H,2H2,1H3,(H,15,18)
InChIKeyQPJVZZARJLMWGV-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.98
Rot. Bonds4

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

3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4775596) has the molecular formula C9H10F2N6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4775596
Molecular FormulaC9H10F2N6S
Molecular Weight272.28 g/mol
Exact Mass272.07
IUPAC Name3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(C=Nn2c(C(F)F)n[nH]c2=S)cn1
InChIInChI=1S/C9H10F2N6S/c1-2-16-5-6(3-12-16)4-13-17-8(7(10)11)14-15-9(17)18/h3-5,7H,2H2,1H3,(H,15,18)
InChIKeyQPJVZZARJLMWGV-UHFFFAOYSA-N
XLogP1.98
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.98
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

{[(1-methyl-1H-pyrazol-4-yl)methylidene]amino}thiourea
CID 45791988
4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one
CID 156798115
N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide
CID 178136819
3-(difluoromethyl)-4-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775703
3-(difluoromethyl)-4-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775728
3-(difluoromethyl)-4-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775822
3-(difluoromethyl)-4-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211314
3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211345
3-(difluoromethyl)-4-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211355
3-(difluoromethyl)-4-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211383
5-(difluoromethyl)-4-{[(E)-(1-ethyl-1H-pyrazol-4-yl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 19580872
5-(difluoromethyl)-4-{[(E)-(1,5-dimethyl-1H-pyrazol-4-yl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 19580906

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4775596) is 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCn1cc(C=Nn2c(C(F)F)n[nH]c2=S)cn1.
What is the InChIKey of 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QPJVZZARJLMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6S/c1-2-16-5-6(3-12-16)4-13-17-8(7(10)11)14-15-9(17)18/h3-5,7H,2H2,1H3,(H,15,18).
What are the key properties of 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 272.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).