4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C18H17ClN4OS — CID 6863588

IUPAC4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS/c1-2-17-21-22-18(25)23(17)20-11-14-5-3-4-6-16(14)24-12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3,(H,22,25)/b20-11+
InChIKeyBGUZBXOYYSDKII-RGVLZGJSSA-N
MW372.88 g/mol
LogP4.62
Rot. Bonds6

About 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6863588) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6863588
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS/c1-2-17-21-22-18(25)23(17)20-11-14-5-3-4-6-16(14)24-12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3,(H,22,25)/b20-11+
InChIKeyBGUZBXOYYSDKII-RGVLZGJSSA-N
XLogP4.62
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 6863588) is 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BGUZBXOYYSDKII-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-2-17-21-22-18(25)23(17)20-11-14-5-3-4-6-16(14)24-12-13-7-9-15(19)10-8-13/h3-11H,2,12H2,1H3,(H,22,25)/b20-11+.
What are the key properties of 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 372.88 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6863588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).