4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C20H30N4OS — CID 136873806

IUPAC4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H30N4OS/c1-12(2)17-22-23-18(26)24(17)21-11-13-9-14(19(3,4)5)16(25)15(10-13)20(6,7)8/h9-12,25H,1-8H3,(H,23,26)/b21-11-
InChIKeyJHIWZAMPPQAONC-NHDPSOOVSA-N
MW374.55 g/mol
LogP5.25
Rot. Bonds3

About 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 136873806) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID136873806
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H30N4OS/c1-12(2)17-22-23-18(26)24(17)21-11-13-9-14(19(3,4)5)16(25)15(10-13)20(6,7)8/h9-12,25H,1-8H3,(H,23,26)/b21-11-
InChIKeyJHIWZAMPPQAONC-NHDPSOOVSA-N
XLogP5.25
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873847
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 136874113
3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575985
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873871
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874007
3-tert-butyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733381
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6865618
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519346
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519351
6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125819
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519681
2-methoxy-6-nitro-4-[(Z)-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate
CID 7728749

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 136873806) is 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is JHIWZAMPPQAONC-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-12(2)17-22-23-18(26)24(17)21-11-13-9-14(19(3,4)5)16(25)15(10-13)20(6,7)8/h9-12,25H,1-8H3,(H,23,26)/b21-11-.
What are the key properties of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 374.55 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).