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

C15H17F3N4S — CID 110519530

IUPAC3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)c1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3N4S/c1-3-10(4-2)13-20-21-14(23)22(13)19-9-11-7-5-6-8-12(11)15(16,17)18/h5-10H,3-4H2,1-2H3,(H,21,23)/b19-9-
InChIKeyGUDWJRKFRCIZQJ-OCKHKDLRSA-N
MW342.39 g/mol
LogP4.75
Rot. Bonds5

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

3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519530) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519530
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Name3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)c1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3N4S/c1-3-10(4-2)13-20-21-14(23)22(13)19-9-11-7-5-6-8-12(11)15(16,17)18/h5-10H,3-4H2,1-2H3,(H,21,23)/b19-9-
InChIKeyGUDWJRKFRCIZQJ-OCKHKDLRSA-N
XLogP4.75
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.75
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-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519724
3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519827
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519706
3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580858
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519681
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)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873847
4-[(E)-(2-bromophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6895471
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
4-[(Z)-(2-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710603
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873849

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519530) is 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCC(CC)c1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F.
What is the InChIKey of 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GUDWJRKFRCIZQJ-OCKHKDLRSA-N. The full InChI is InChI=1S/C15H17F3N4S/c1-3-10(4-2)13-20-21-14(23)22(13)19-9-11-7-5-6-8-12(11)15(16,17)18/h5-10H,3-4H2,1-2H3,(H,21,23)/b19-9-.
What are the key properties of 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 342.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).