4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one

C20H22ClF3N4OS — CID 142249432

IUPAC4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESC=C/C(C)=C(Cl)\C=C(/Cn1c(Sc2ccc(C(F)(F)F)cn2)n[nH]c1=O)C(C)(C)C
InChIInChI=1S/C20H22ClF3N4OS/c1-6-12(2)15(21)9-14(19(3,4)5)11-28-17(29)26-27-18(28)30-16-8-7-13(10-25-16)20(22,23)24/h6-10H,1,11H2,2-5H3,(H,26,29)/b14-9+,15-12+
InChIKeyPGMPRWAZYIWJMM-WKDANBKTSA-N
MW458.94 g/mol
LogP5.81
Rot. Bonds6

About 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one

4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 142249432) has the molecular formula C20H22ClF3N4OS and a molecular weight of 458.94 g/mol. Its IUPAC name is 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID142249432
Molecular FormulaC20H22ClF3N4OS
Molecular Weight458.94 g/mol
Exact Mass458.12
IUPAC Name4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESC=C/C(C)=C(Cl)\C=C(/Cn1c(Sc2ccc(C(F)(F)F)cn2)n[nH]c1=O)C(C)(C)C
InChIInChI=1S/C20H22ClF3N4OS/c1-6-12(2)15(21)9-14(19(3,4)5)11-28-17(29)26-27-18(28)30-16-8-7-13(10-25-16)20(22,23)24/h6-10H,1,11H2,2-5H3,(H,26,29)/b14-9+,15-12+
InChIKeyPGMPRWAZYIWJMM-WKDANBKTSA-N
XLogP5.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one (CID 142249432) is 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one is C=C/C(C)=C(Cl)\C=C(/Cn1c(Sc2ccc(C(F)(F)F)cn2)n[nH]c1=O)C(C)(C)C.
What is the InChIKey of 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PGMPRWAZYIWJMM-WKDANBKTSA-N. The full InChI is InChI=1S/C20H22ClF3N4OS/c1-6-12(2)15(21)9-14(19(3,4)5)11-28-17(29)26-27-18(28)30-16-8-7-13(10-25-16)20(22,23)24/h6-10H,1,11H2,2-5H3,(H,26,29)/b14-9+,15-12+.
What are the key properties of 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 458.94 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E)-2-tert-butyl-4-chloro-5-methylhepta-2,4,6-trienyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).