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

C10H11F3N6S — CID 7021659

IUPAC3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)c(C)c1/C=N\n1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C10H11F3N6S/c1-5-7(6(2)18(3)17-5)4-14-19-8(10(11,12)13)15-16-9(19)20/h4H,1-3H3,(H,16,20)/b14-4+
InChIKeySMRGHRHWAPTEKZ-LNKIKWGQSA-N
MW304.30 g/mol
LogP2.19
Rot. Bonds2

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

3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 7021659) has the molecular formula C10H11F3N6S and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID7021659
Molecular FormulaC10H11F3N6S
Molecular Weight304.30 g/mol
Exact Mass304.07
IUPAC Name3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)c(C)c1/C=N\n1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C10H11F3N6S/c1-5-7(6(2)18(3)17-5)4-14-19-8(10(11,12)13)15-16-9(19)20/h4H,1-3H3,(H,16,20)/b14-4+
InChIKeySMRGHRHWAPTEKZ-LNKIKWGQSA-N
XLogP2.19
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.19
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-(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-[(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)-(2,5-dimethylpyrazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211329
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
4-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 9146921
4-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 9146927

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 7021659) is 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nn(C)c(C)c1/C=N\n1c(C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SMRGHRHWAPTEKZ-LNKIKWGQSA-N. The full InChI is InChI=1S/C10H11F3N6S/c1-5-7(6(2)18(3)17-5)4-14-19-8(10(11,12)13)15-16-9(19)20/h4H,1-3H3,(H,16,20)/b14-4+.
What are the key properties of 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7021659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).