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

C23H18ClFN4OS — CID 110520954

IUPAC4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cccc(OCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C23H18ClFN4OS/c24-19-8-4-17(5-9-19)15-30-21-3-1-2-18(12-21)14-26-29-22(27-28-23(29)31)13-16-6-10-20(25)11-7-16/h1-12,14H,13,15H2,(H,28,31)/b26-14-
InChIKeySYPRUUAPJYGXJU-WGARJPEWSA-N
MW452.94 g/mol
LogP5.79
Rot. Bonds7

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

4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 110520954) has the molecular formula C23H18ClFN4OS and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID110520954
Molecular FormulaC23H18ClFN4OS
Molecular Weight452.94 g/mol
Exact Mass452.09
IUPAC Name4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cccc(OCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C23H18ClFN4OS/c24-19-8-4-17(5-9-19)15-30-21-3-1-2-18(12-21)14-26-29-22(27-28-23(29)31)13-16-6-10-20(25)11-7-16/h1-12,14H,13,15H2,(H,28,31)/b26-14-
InChIKeySYPRUUAPJYGXJU-WGARJPEWSA-N
XLogP5.79
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.79
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

3-(4-chlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6868326
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-({(E)-[4-(Benzyloxy)phenyl]methylidene}amino)-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 6879705
4-{[3-(benzyloxy)benzylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6863573
4-({2-[(4-chlorobenzyl)oxy]benzylidene}amino)-5-ethyl-4H-1,2,4-triazole-3-thiol
CID 6863588
1-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6875392
3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162655067
3-(2-phenylethyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162663856
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6869806
5-(4-chlorophenyl)-4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 5350905
4-({2-[(4-chlorobenzyl)oxy]benzylidene}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6863571
4-({2-[(2,4-dichlorobenzyl)oxy]benzylidene}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6863572

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 110520954) is 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cccc(OCc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SYPRUUAPJYGXJU-WGARJPEWSA-N. The full InChI is InChI=1S/C23H18ClFN4OS/c24-19-8-4-17(5-9-19)15-30-21-3-1-2-18(12-21)14-26-29-22(27-28-23(29)31)13-16-6-10-20(25)11-7-16/h1-12,14H,13,15H2,(H,28,31)/b26-14-.
What are the key properties of 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 452.94 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).