4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C20H23ClN4O2S — CID 4726231

IUPAC4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C20H23ClN4O2S/c1-3-18-23-24-20(28)25(18)22-12-15-10-16(21)19(17(11-15)26-4-2)27-13-14-8-6-5-7-9-14/h5-11,22H,3-4,12-13H2,1-2H3,(H,24,28)
InChIKeyFCEQOXROXDLUIU-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.88
Rot. Bonds9

About 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726231) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID4726231
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C20H23ClN4O2S/c1-3-18-23-24-20(28)25(18)22-12-15-10-16(21)19(17(11-15)26-4-2)27-13-14-8-6-5-7-9-14/h5-11,22H,3-4,12-13H2,1-2H3,(H,24,28)
InChIKeyFCEQOXROXDLUIU-UHFFFAOYSA-N
XLogP4.88
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.88
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-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4727804
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726240
4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66539741
4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726226
4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726062
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540661
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726585
4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540641
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727381
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541271
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 4726231) is 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FCEQOXROXDLUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-3-18-23-24-20(28)25(18)22-12-15-10-16(21)19(17(11-15)26-4-2)27-13-14-8-6-5-7-9-14/h5-11,22H,3-4,12-13H2,1-2H3,(H,24,28).
What are the key properties of 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 418.95 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).