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

C18H18ClFN4O2S — CID 4725575

IUPAC4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H18ClFN4O2S/c1-11-22-23-18(27)24(11)21-9-12-3-6-16(17(7-12)25-2)26-10-13-4-5-14(20)8-15(13)19/h3-8,21H,9-10H2,1-2H3,(H,23,27)
InChIKeySYQQIVXGLJRNBR-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.37
Rot. Bonds7

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

4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725575) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4725575
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H18ClFN4O2S/c1-11-22-23-18(27)24(11)21-9-12-3-6-16(17(7-12)25-2)26-10-13-4-5-14(20)8-15(13)19/h3-8,21H,9-10H2,1-2H3,(H,23,27)
InChIKeySYQQIVXGLJRNBR-UHFFFAOYSA-N
XLogP4.37
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725577
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727726
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725576
4-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544412
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66540754
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727767
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727697
4-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540163
4-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66539904
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727737
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4719716

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4725575) is 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SYQQIVXGLJRNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c1-11-22-23-18(27)24(11)21-9-12-3-6-16(17(7-12)25-2)26-10-13-4-5-14(20)8-15(13)19/h3-8,21H,9-10H2,1-2H3,(H,23,27).
What are the key properties of 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 408.89 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).