3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C14H16N4OS — CID 135575991

IUPAC3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N/n2c(C3CC3)n[nH]c2=S)cc(C)c1O
InChIInChI=1S/C14H16N4OS/c1-8-5-10(6-9(2)12(8)19)7-15-18-13(11-3-4-11)16-17-14(18)20/h5-7,11,19H,3-4H2,1-2H3,(H,17,20)/b15-7+
InChIKeyTUMYZDULUSEMOB-VIZOYTHASA-N
MW288.38 g/mol
LogP3.02
Rot. Bonds3

About 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135575991) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135575991
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N/n2c(C3CC3)n[nH]c2=S)cc(C)c1O
InChIInChI=1S/C14H16N4OS/c1-8-5-10(6-9(2)12(8)19)7-15-18-13(11-3-4-11)16-17-14(18)20/h5-7,11,19H,3-4H2,1-2H3,(H,17,20)/b15-7+
InChIKeyTUMYZDULUSEMOB-VIZOYTHASA-N
XLogP3.02
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.02
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

3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575985
4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731227
3-tert-butyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733381
3-ethyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135569460
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894
4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357896
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358388
4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 135575999
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390439
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135575991) is 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(/C=N/n2c(C3CC3)n[nH]c2=S)cc(C)c1O.
What is the InChIKey of 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is TUMYZDULUSEMOB-VIZOYTHASA-N. The full InChI is InChI=1S/C14H16N4OS/c1-8-5-10(6-9(2)12(8)19)7-15-18-13(11-3-4-11)16-17-14(18)20/h5-7,11,19H,3-4H2,1-2H3,(H,17,20)/b15-7+.
What are the key properties of 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 288.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135575991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).