4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C13H15F3N6O2S2 — CID 23377061

IUPAC4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C=Nn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C13H15F3N6O2S2/c1-7-10(5-17-22-11(13(14,15)16)18-19-12(22)25)8(2)21(20-7)9-3-4-26(23,24)6-9/h5,9H,3-4,6H2,1-2H3,(H,19,25)/t9-/m0/s1
InChIKeyGOOOTYWXZXNJSY-VIFPVBQESA-N
MW408.43 g/mol
LogP2.01
Rot. Bonds3

About 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 23377061) has the molecular formula C13H15F3N6O2S2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID23377061
Molecular FormulaC13H15F3N6O2S2
Molecular Weight408.43 g/mol
Exact Mass408.07
IUPAC Name4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C=Nn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C13H15F3N6O2S2/c1-7-10(5-17-22-11(13(14,15)16)18-19-12(22)25)8(2)21(20-7)9-3-4-26(23,24)6-9/h5,9H,3-4,6H2,1-2H3,(H,19,25)/t9-/m0/s1
InChIKeyGOOOTYWXZXNJSY-VIFPVBQESA-N
XLogP2.01
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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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-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211299
3-(trifluoromethyl)-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7021659
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
3-(trifluoromethyl)-4-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9690710
5-(difluoromethyl)-4-{[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 19580849
4-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 23377060
1-(1,1-Dioxothiolan-3-yl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 43670928
3-(trifluoromethyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 45114785
1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1,3-dimethylthiourea
CID 8153974
1-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1,3-dimethylthiourea
CID 8153976

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 23377061) is 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C=Nn1c(C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GOOOTYWXZXNJSY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N6O2S2/c1-7-10(5-17-22-11(13(14,15)16)18-19-12(22)25)8(2)21(20-7)9-3-4-26(23,24)6-9/h5,9H,3-4,6H2,1-2H3,(H,19,25)/t9-/m0/s1.
What are the key properties of 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 408.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23377061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).