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

C19H21ClN4O2S — CID 4726175

IUPAC4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C19H21ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-13-8-9-16(17(10-13)25-2)26-12-14-6-4-5-7-15(14)20/h4-10,21H,3,11-12H2,1-2H3,(H,23,27)
InChIKeyAUZDRSQYEZTINC-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.49
Rot. Bonds8

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

4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726175) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID4726175
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C19H21ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-13-8-9-16(17(10-13)25-2)26-12-14-6-4-5-7-15(14)20/h4-10,21H,3,11-12H2,1-2H3,(H,23,27)
InChIKeyAUZDRSQYEZTINC-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-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66539741
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544504
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726468
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726240
4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725850
4-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725575
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725577
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541684
4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66539604
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725576
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 4716490
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726231

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 4726175) is 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1NCc1ccc(OCc2ccccc2Cl)c(OC)c1.
What is the InChIKey of 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AUZDRSQYEZTINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-3-18-22-23-19(27)24(18)21-11-13-8-9-16(17(10-13)25-2)26-12-14-6-4-5-7-15(14)20/h4-10,21H,3,11-12H2,1-2H3,(H,23,27).
What are the key properties of 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).