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

C18H26N4S — CID 110519681

IUPAC4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)c1n[nH]c(=S)n1/N=C\c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26N4S/c1-6-14(7-2)16-20-21-17(23)22(16)19-12-13-8-10-15(11-9-13)18(3,4)5/h8-12,14H,6-7H2,1-5H3,(H,21,23)/b19-12-
InChIKeyXYZDLWQHEKTUJU-UNOMPAQXSA-N
MW330.50 g/mol
LogP5.02
Rot. Bonds5

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

4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110519681) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID110519681
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)c1n[nH]c(=S)n1/N=C\c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26N4S/c1-6-14(7-2)16-20-21-17(23)22(16)19-12-13-8-10-15(11-9-13)18(3,4)5/h8-12,14H,6-7H2,1-5H3,(H,21,23)/b19-12-
InChIKeyXYZDLWQHEKTUJU-UNOMPAQXSA-N
XLogP5.02
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.02
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

4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873847
4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 78526091
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873849
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519706
3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519530
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872747
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 23411795
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6865618
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519547

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (CID 110519681) is 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is CCC(CC)c1n[nH]c(=S)n1/N=C\c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XYZDLWQHEKTUJU-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H26N4S/c1-6-14(7-2)16-20-21-17(23)22(16)19-12-13-8-10-15(11-9-13)18(3,4)5/h8-12,14H,6-7H2,1-5H3,(H,21,23)/b19-12-.
What are the key properties of 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 330.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).