2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione

C17H15ClN4OS — CID 6900248

IUPAC2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESCOc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1
InChIInChI=1S/C17H15ClN4OS/c1-23-15-8-6-13(7-9-15)10-19-22-12-20-21(17(22)24)11-14-4-2-3-5-16(14)18/h2-10,12H,11H2,1H3/b19-10+
InChIKeyUAZWHAJIINOVKI-VXLYETTFSA-N
MW358.85 g/mol
LogP4.01
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione

2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione (PubChem CID 6900248) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
PubChem CID6900248
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESCOc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1
InChIInChI=1S/C17H15ClN4OS/c1-23-15-8-6-13(7-9-15)10-19-22-12-20-21(17(22)24)11-14-4-2-3-5-16(14)18/h2-10,12H,11H2,1H3/b19-10+
InChIKeyUAZWHAJIINOVKI-VXLYETTFSA-N
XLogP4.01
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione (CID 6900248) is 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione is COc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The InChIKey is UAZWHAJIINOVKI-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-23-15-8-6-13(7-9-15)10-19-22-12-20-21(17(22)24)11-14-4-2-3-5-16(14)18/h2-10,12H,11H2,1H3/b19-10+.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione has a molecular weight of 358.85 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione is sourced from PubChem (CID 6900248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).