4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C12H14N4S — CID 7672845

IUPAC4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(/C=N\n2cn[nH]c2=S)cc1
InChIInChI=1S/C12H14N4S/c1-9(2)11-5-3-10(4-6-11)7-14-16-8-13-15-12(16)17/h3-9H,1-2H3,(H,15,17)/b14-7-
InChIKeySQHAOMORTUDTTI-AUWJEWJLSA-N
MW246.34 g/mol
LogP2.95
Rot. Bonds3

About 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 7672845) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID7672845
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(/C=N\n2cn[nH]c2=S)cc1
InChIInChI=1S/C12H14N4S/c1-9(2)11-5-3-10(4-6-11)7-14-16-8-13-15-12(16)17/h3-9H,1-2H3,(H,15,17)/b14-7-
InChIKeySQHAOMORTUDTTI-AUWJEWJLSA-N
XLogP2.95
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.95
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'}

Analyze 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822
4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776092
4-[(Z)-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211456
(Z)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5403379
4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione
CID 7085302
4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858517
(Z)-N-(benzimidazol-1-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 9023604
4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211294
4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519071
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519047
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859367
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 726906

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 7672845) is 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(/C=N\n2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SQHAOMORTUDTTI-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H14N4S/c1-9(2)11-5-3-10(4-6-11)7-14-16-8-13-15-12(16)17/h3-9H,1-2H3,(H,15,17)/b14-7-.
What are the key properties of 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 246.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7672845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).