4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C13H16N4OS — CID 7710582

IUPAC4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)COc1ccccc1/C=N\n1cn[nH]c1=S
InChIInChI=1S/C13H16N4OS/c1-10(2)8-18-12-6-4-3-5-11(12)7-15-17-9-14-16-13(17)19/h3-7,9-10H,8H2,1-2H3,(H,16,19)/b15-7-
InChIKeyXSLKHXXTRLSGFO-CHHVJCJISA-N
MW276.37 g/mol
LogP2.86
Rot. Bonds5

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

4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 7710582) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID7710582
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)COc1ccccc1/C=N\n1cn[nH]c1=S
InChIInChI=1S/C13H16N4OS/c1-10(2)8-18-12-6-4-3-5-11(12)7-15-17-9-14-16-13(17)19/h3-7,9-10H,8H2,1-2H3,(H,16,19)/b15-7-
InChIKeyXSLKHXXTRLSGFO-CHHVJCJISA-N
XLogP2.86
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 8982323
4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339532
(E)-1-[2-(2-methylpropoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124605391
4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858517
4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7728552
N-methyl-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]methanamine
CID 110507385
4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 51851382
4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione
CID 7085302
4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672845
4-[(Z)-(2-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710603
4-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135915614
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519305

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 7710582) is 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)COc1ccccc1/C=N\n1cn[nH]c1=S.
What is the InChIKey of 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XSLKHXXTRLSGFO-CHHVJCJISA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10(2)8-18-12-6-4-3-5-11(12)7-15-17-9-14-16-13(17)19/h3-7,9-10H,8H2,1-2H3,(H,16,19)/b15-7-.
What are the key properties of 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 276.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7710582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).