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

C14H18N4S — CID 78526091

IUPAC4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1N=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H18N4S/c1-10-16-17-13(19)18(10)15-9-11-5-7-12(8-6-11)14(2,3)4/h5-9H,1-4H3,(H,17,19)
InChIKeyQLEGUMQFFDAZHT-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.43
Rot. Bonds2

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

4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 78526091) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID78526091
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1N=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H18N4S/c1-10-16-17-13(19)18(10)15-9-11-5-7-12(8-6-11)14(2,3)4/h5-9H,1-4H3,(H,17,19)
InChIKeyQLEGUMQFFDAZHT-UHFFFAOYSA-N
XLogP3.43
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.43
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-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519681
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257193
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872747
3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257185
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
3-tert-butyl-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411814
3-(5-methyl-1H-pyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1392391
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672159
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 78526091) is 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1N=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QLEGUMQFFDAZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-10-16-17-13(19)18(10)15-9-11-5-7-12(8-6-11)14(2,3)4/h5-9H,1-4H3,(H,17,19).
What are the key properties of 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 274.39 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 78526091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).