4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C18H18ClFN4OS — CID 4726248

IUPAC4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4OS/c1-2-17-22-23-18(26)24(17)21-10-13-9-14(19)5-8-16(13)25-11-12-3-6-15(20)7-4-12/h3-9,21H,2,10-11H2,1H3,(H,23,26)
InChIKeyRKHMGADKQQRPDE-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.62
Rot. Bonds7

About 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726248) has the molecular formula C18H18ClFN4OS and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID4726248
Molecular FormulaC18H18ClFN4OS
Molecular Weight392.89 g/mol
Exact Mass392.09
IUPAC Name4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4OS/c1-2-17-22-23-18(26)24(17)21-10-13-9-14(19)5-8-16(13)25-11-12-3-6-15(20)7-4-12/h3-9,21H,2,10-11H2,1H3,(H,23,26)
InChIKeyRKHMGADKQQRPDE-UHFFFAOYSA-N
XLogP4.62
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725928
4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725874
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540661
4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66539741
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541271
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725899
4-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66542830
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290821
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720979
4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540641
1-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4727411

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 4726248) is 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RKHMGADKQQRPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4OS/c1-2-17-22-23-18(26)24(17)21-10-13-9-14(19)5-8-16(13)25-11-12-3-6-15(20)7-4-12/h3-9,21H,2,10-11H2,1H3,(H,23,26).
What are the key properties of 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 392.89 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).