4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C15H13N5OS — CID 929800

IUPAC4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1C=Nn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C15H13N5OS/c1-21-13-8-3-2-6-11(13)10-17-20-14(18-19-15(20)22)12-7-4-5-9-16-12/h2-10H,1H3,(H,19,22)
InChIKeyVQEAYMFFRAAWOZ-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.89
Rot. Bonds4

About 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 929800) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID929800
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1C=Nn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C15H13N5OS/c1-21-13-8-3-2-6-11(13)10-17-20-14(18-19-15(20)22)12-7-4-5-9-16-12/h2-10H,1H3,(H,19,22)
InChIKeyVQEAYMFFRAAWOZ-UHFFFAOYSA-N
XLogP2.89
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 950761
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6858358
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008
4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 668593
4-[(E)-(4-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859082
4-[(Z)-(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 5390494
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 929800) is 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is COc1ccccc1C=Nn1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VQEAYMFFRAAWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-21-13-8-3-2-6-11(13)10-17-20-14(18-19-15(20)22)12-7-4-5-9-16-12/h2-10H,1H3,(H,19,22).
What are the key properties of 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 311.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 929800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).