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

C9H10F2N6S — CID 6211345

IUPAC3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1c(/C=N\n2c(C(F)F)n[nH]c2=S)cnn1C
InChIInChI=1S/C9H10F2N6S/c1-5-6(3-12-16(5)2)4-13-17-8(7(10)11)14-15-9(17)18/h3-4,7H,1-2H3,(H,15,18)/b13-4-
InChIKeyOJEWBOQOZSHZKS-PQMHYQBVSA-N
MW272.28 g/mol
LogP1.80
Rot. Bonds3

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

3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6211345) has the molecular formula C9H10F2N6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6211345
Molecular FormulaC9H10F2N6S
Molecular Weight272.28 g/mol
Exact Mass272.07
IUPAC Name3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1c(/C=N\n2c(C(F)F)n[nH]c2=S)cnn1C
InChIInChI=1S/C9H10F2N6S/c1-5-6(3-12-16(5)2)4-13-17-8(7(10)11)14-15-9(17)18/h3-4,7H,1-2H3,(H,15,18)/b13-4-
InChIKeyOJEWBOQOZSHZKS-PQMHYQBVSA-N
XLogP1.80
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.80
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'}

Analyze 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

5-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 176248135
5-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 176248193
3-(1,3-Dimethyl-1H-pyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
CID 842864
5-(Difluoromethyl)-2,4-dihydro-4-[[(1,3,5-trimethyl-1H-pyrazol-4-yl)methylene]amino]-3H-1,2,4-triazole-3-thione
CID 4775535
3-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775596
3-(difluoromethyl)-4-[(2,5-dimethylpyrazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775659
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)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211299
3-(difluoromethyl)-4-[(Z)-(1-ethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211314
3-(difluoromethyl)-4-[(Z)-(2,5-dimethylpyrazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211329

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6211345) is 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1c(/C=N\n2c(C(F)F)n[nH]c2=S)cnn1C.
What is the InChIKey of 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OJEWBOQOZSHZKS-PQMHYQBVSA-N. The full InChI is InChI=1S/C9H10F2N6S/c1-5-6(3-12-16(5)2)4-13-17-8(7(10)11)14-15-9(17)18/h3-4,7H,1-2H3,(H,15,18)/b13-4-.
What are the key properties of 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 272.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6211345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).