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

C13H13F3N4S — CID 110519724

IUPAC3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3N4S/c1-2-5-11-18-19-12(21)20(11)17-8-9-6-3-4-7-10(9)13(14,15)16/h3-4,6-8H,2,5H2,1H3,(H,19,21)/b17-8-
InChIKeyLQSJEGWBFLWPRK-IUXPMGMMSA-N
MW314.34 g/mol
LogP3.79
Rot. Bonds4

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

3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519724) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519724
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3N4S/c1-2-5-11-18-19-12(21)20(11)17-8-9-6-3-4-7-10(9)13(14,15)16/h3-4,6-8H,2,5H2,1H3,(H,19,21)/b17-8-
InChIKeyLQSJEGWBFLWPRK-IUXPMGMMSA-N
XLogP3.79
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519827
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519530
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873876
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-sulfanylidene-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
CID 110507970
4-[(Z)-(2-bromophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 5398593
4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339384
4-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672875
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873871

Frequently Asked Questions

What is the IUPAC name of 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519724) is 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F.
What is the InChIKey of 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is LQSJEGWBFLWPRK-IUXPMGMMSA-N. The full InChI is InChI=1S/C13H13F3N4S/c1-2-5-11-18-19-12(21)20(11)17-8-9-6-3-4-7-10(9)13(14,15)16/h3-4,6-8H,2,5H2,1H3,(H,19,21)/b17-8-.
What are the key properties of 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 314.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).