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

C18H22N6S — CID 8872747

IUPAC4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(-c2n[nH]c(=S)n2/N=C\c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C18H22N6S/c1-12-10-13(2)23(22-12)16-20-21-17(25)24(16)19-11-14-6-8-15(9-7-14)18(3,4)5/h6-11H,1-5H3,(H,21,25)/b19-11-
InChIKeyHHBPALPNXDYBKU-ODLFYWEKSA-N
MW354.48 g/mol
LogP3.92
Rot. Bonds3

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

4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 8872747) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID8872747
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(-c2n[nH]c(=S)n2/N=C\c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C18H22N6S/c1-12-10-13(2)23(22-12)16-20-21-17(25)24(16)19-11-14-6-8-15(9-7-14)18(3,4)5/h6-11H,1-5H3,(H,21,25)/b19-11-
InChIKeyHHBPALPNXDYBKU-ODLFYWEKSA-N
XLogP3.92
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872700
(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 45037734
4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 78526091
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872790
4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 135767791
4-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872841
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872937
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519681
3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767779
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
3-(5-methyl-1H-pyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1392391

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (CID 8872747) is 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(C)n(-c2n[nH]c(=S)n2/N=C\c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HHBPALPNXDYBKU-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H22N6S/c1-12-10-13(2)23(22-12)16-20-21-17(25)24(16)19-11-14-6-8-15(9-7-14)18(3,4)5/h6-11H,1-5H3,(H,21,25)/b19-11-.
What are the key properties of 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 354.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8872747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).