4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione

C18H18Cl2N4O2S — CID 4727381

IUPAC4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N4O2S/c1-2-25-16-8-13(9-22-24-11-21-23-18(24)27)7-15(20)17(16)26-10-12-3-5-14(19)6-4-12/h3-8,11,22H,2,9-10H2,1H3,(H,23,27)
InChIKeyBPYWWGQOAVUWKM-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.97
Rot. Bonds8

About 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione

4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4727381) has the molecular formula C18H18Cl2N4O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4727381
Molecular FormulaC18H18Cl2N4O2S
Molecular Weight425.34 g/mol
Exact Mass424.05
IUPAC Name4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N4O2S/c1-2-25-16-8-13(9-22-24-11-21-23-18(24)27)7-15(20)17(16)26-10-12-3-5-14(19)6-4-12/h3-8,11,22H,2,9-10H2,1H3,(H,23,27)
InChIKeyBPYWWGQOAVUWKM-UHFFFAOYSA-N
XLogP4.97
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024
4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727335
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4727771
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66541341
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726231
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4727804
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazolidin-5-amine
CID 78363753
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726585
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 4727381) is 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BPYWWGQOAVUWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S/c1-2-25-16-8-13(9-22-24-11-21-23-18(24)27)7-15(20)17(16)26-10-12-3-5-14(19)6-4-12/h3-8,11,22H,2,9-10H2,1H3,(H,23,27).
What are the key properties of 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 425.34 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).