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

C14H15F3N4S — CID 110519827

IUPAC3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15F3N4S/c1-2-3-8-12-19-20-13(22)21(12)18-9-10-6-4-5-7-11(10)14(15,16)17/h4-7,9H,2-3,8H2,1H3,(H,20,22)/b18-9-
InChIKeyWMBWOSBIQNFMOD-NVMNQCDNSA-N
MW328.36 g/mol
LogP4.18
Rot. Bonds5

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

3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519827) has the molecular formula C14H15F3N4S and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519827
Molecular FormulaC14H15F3N4S
Molecular Weight328.36 g/mol
Exact Mass328.10
IUPAC Name3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15F3N4S/c1-2-3-8-12-19-20-13(22)21(12)18-9-10-6-4-5-7-11(10)14(15,16)17/h4-7,9H,2-3,8H2,1H3,(H,20,22)/b18-9-
InChIKeyWMBWOSBIQNFMOD-NVMNQCDNSA-N
XLogP4.18
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.18
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-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519530
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-butyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110337536
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136920950
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-butyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673510
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502
4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 110341412
3-sulfanylidene-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
CID 110507970

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519827) is 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1/N=C\c1ccccc1C(F)(F)F.
What is the InChIKey of 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WMBWOSBIQNFMOD-NVMNQCDNSA-N. The full InChI is InChI=1S/C14H15F3N4S/c1-2-3-8-12-19-20-13(22)21(12)18-9-10-6-4-5-7-11(10)14(15,16)17/h4-7,9H,2-3,8H2,1H3,(H,20,22)/b18-9-.
What are the key properties of 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 328.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).