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

C19H21ClN4O2S — CID 66539741

IUPAC4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1cc(OC)c(OCc2ccccc2)cc1Cl
InChIInChI=1S/C19H21ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-14-9-16(25-2)17(10-15(14)20)26-12-13-7-5-4-6-8-13/h4-10,21H,3,11-12H2,1-2H3,(H,23,27)
InChIKeyUGUNBKRGIMTYJW-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.49
Rot. Bonds8

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

4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 66539741) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID66539741
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1cc(OC)c(OCc2ccccc2)cc1Cl
InChIInChI=1S/C19H21ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-14-9-16(25-2)17(10-15(14)20)26-12-13-7-5-4-6-8-13/h4-10,21H,3,11-12H2,1-2H3,(H,23,27)
InChIKeyUGUNBKRGIMTYJW-UHFFFAOYSA-N
XLogP4.49
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.49
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-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541684
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-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540641
4-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66542830
4-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540163
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175
4-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66539904
4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66542413
4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541930
4-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540604
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726231
4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66539604

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 66539741) is 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1NCc1cc(OC)c(OCc2ccccc2)cc1Cl.
What is the InChIKey of 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UGUNBKRGIMTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-14-9-16(25-2)17(10-15(14)20)26-12-13-7-5-4-6-8-13/h4-10,21H,3,11-12H2,1-2H3,(H,23,27).
What are the key properties of 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 404.92 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66539741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).