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

C17H15ClN4OS — CID 6863571

IUPAC4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-12-20-21-17(24)22(12)19-10-14-4-2-3-5-16(14)23-11-13-6-8-15(18)9-7-13/h2-10H,11H2,1H3,(H,21,24)/b19-10+
InChIKeyOMUXJOYQDRNEOP-VXLYETTFSA-N
MW358.85 g/mol
LogP4.36
Rot. Bonds5

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

4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 6863571) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID6863571
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-12-20-21-17(24)22(12)19-10-14-4-2-3-5-16(14)23-11-13-6-8-15(18)9-7-13/h2-10H,11H2,1H3,(H,21,24)/b19-10+
InChIKeyOMUXJOYQDRNEOP-VXLYETTFSA-N
XLogP4.36
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.36
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-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 6863571) is 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OMUXJOYQDRNEOP-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-12-20-21-17(24)22(12)19-10-14-4-2-3-5-16(14)23-11-13-6-8-15(18)9-7-13/h2-10H,11H2,1H3,(H,21,24)/b19-10+.
What are the key properties of 4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 358.85 g/mol, XLogP of 4.36, 5 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-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6863571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).