3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H26N4O3S — CID 1415337

IUPAC3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c(OC)c1OC
InChIInChI=1S/C22H26N4O3S/c1-22(2,3)16-10-7-14(8-11-16)20-24-25-21(30)26(20)23-13-15-9-12-17(27-4)19(29-6)18(15)28-5/h7-13H,1-6H3,(H,25,30)
InChIKeyPNJAOMLVMODPBJ-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.81
Rot. Bonds6

About 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 1415337) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID1415337
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c(OC)c1OC
InChIInChI=1S/C22H26N4O3S/c1-22(2,3)16-10-7-14(8-11-16)20-24-25-21(30)26(20)23-13-15-9-12-17(27-4)19(29-6)18(15)28-5/h7-13H,1-6H3,(H,25,30)
InChIKeyPNJAOMLVMODPBJ-UHFFFAOYSA-N
XLogP4.81
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879923
3-(4-tert-butylphenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6869917
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136757766
3-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1051717
3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630379
3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4046174
3-(3,4-dimethoxyphenyl)-4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729334
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 949499
3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860822
3-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418123
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 1415337) is 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(C=Nn2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c(OC)c1OC.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PNJAOMLVMODPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-22(2,3)16-10-7-14(8-11-16)20-24-25-21(30)26(20)23-13-15-9-12-17(27-4)19(29-6)18(15)28-5/h7-13H,1-6H3,(H,25,30).
What are the key properties of 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 426.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1415337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).