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

C15H12N4OS — CID 6894348

IUPAC4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C15H12N4OS/c21-15-18-16-11-19(15)17-10-12-5-4-8-14(9-12)20-13-6-2-1-3-7-13/h1-11H,(H,18,21)/b17-10+
InChIKeyFZLOFGGQWPILIQ-LICLKQGHSA-N
MW296.36 g/mol
LogP3.62
Rot. Bonds4

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

4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6894348) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6894348
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C15H12N4OS/c21-15-18-16-11-19(15)17-10-12-5-4-8-14(9-12)20-13-6-2-1-3-7-13/h1-11H,(H,18,21)/b17-10+
InChIKeyFZLOFGGQWPILIQ-LICLKQGHSA-N
XLogP3.62
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.62
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

4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5332225
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
4-[(E)-(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6859255
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859304
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
[(E)-(4-phenoxyphenyl)methyleneamino]thiourea
CID 9622473
(1E)-1-(3-phenoxyphenyl)ethan-1-one thiosemicarbazone
CID 11266125
1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 5349967
(2Z)-2-[2-(benzyloxy)benzylidene]hydrazinecarbothioamide
CID 5394508
4-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860035
4-{[3-(benzyloxy)benzylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6863573

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6894348) is 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C/c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FZLOFGGQWPILIQ-LICLKQGHSA-N. The full InChI is InChI=1S/C15H12N4OS/c21-15-18-16-11-19(15)17-10-12-5-4-8-14(9-12)20-13-6-2-1-3-7-13/h1-11H,(H,18,21)/b17-10+.
What are the key properties of 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 296.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6894348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).