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

C10H12F2N6S — CID 19580945

IUPAC3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(/C=N/n2c(C(F)F)n[nH]c2=S)c1C
InChIInChI=1S/C10H12F2N6S/c1-3-17-6(2)7(4-13-17)5-14-18-9(8(11)12)15-16-10(18)19/h4-5,8H,3H2,1-2H3,(H,16,19)/b14-5+
InChIKeyAFTPITQMLIHTKB-LHHJGKSTSA-N
MW286.31 g/mol
LogP2.29
Rot. Bonds4

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

3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 19580945) has the molecular formula C10H12F2N6S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID19580945
Molecular FormulaC10H12F2N6S
Molecular Weight286.31 g/mol
Exact Mass286.08
IUPAC Name3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(/C=N/n2c(C(F)F)n[nH]c2=S)c1C
InChIInChI=1S/C10H12F2N6S/c1-3-17-6(2)7(4-13-17)5-14-18-9(8(11)12)15-16-10(18)19/h4-5,8H,3H2,1-2H3,(H,16,19)/b14-5+
InChIKeyAFTPITQMLIHTKB-LHHJGKSTSA-N
XLogP2.29
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.29
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

5-Methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbothioamide
CID 88533000
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-[(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)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211345

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 19580945) is 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCn1ncc(/C=N/n2c(C(F)F)n[nH]c2=S)c1C.
What is the InChIKey of 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AFTPITQMLIHTKB-LHHJGKSTSA-N. The full InChI is InChI=1S/C10H12F2N6S/c1-3-17-6(2)7(4-13-17)5-14-18-9(8(11)12)15-16-10(18)19/h4-5,8H,3H2,1-2H3,(H,16,19)/b14-5+.
What are the key properties of 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 286.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19580945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).