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

C14H19ClN4O2S — CID 66541684

IUPAC4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2c(CC)n[nH]c2=S)c(Cl)cc1OC
InChIInChI=1S/C14H19ClN4O2S/c1-4-13-17-18-14(22)19(13)16-8-9-6-12(21-5-2)11(20-3)7-10(9)15/h6-7,16H,4-5,8H2,1-3H3,(H,18,22)
InChIKeyMUFVQYNOUDFFRY-UHFFFAOYSA-N
MW342.85 g/mol
LogP3.31
Rot. Bonds7

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

4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 66541684) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID66541684
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2c(CC)n[nH]c2=S)c(Cl)cc1OC
InChIInChI=1S/C14H19ClN4O2S/c1-4-13-17-18-14(22)19(13)16-8-9-6-12(21-5-2)11(20-3)7-10(9)15/h6-7,16H,4-5,8H2,1-3H3,(H,18,22)
InChIKeyMUFVQYNOUDFFRY-UHFFFAOYSA-N
XLogP3.31
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 53.31
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-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541930
4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66539741
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-chloro-4,5-diethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541763
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541271
4-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66542830
4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66540948
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175
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-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66539604
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726240

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 66541684) is 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(CC)n[nH]c2=S)c(Cl)cc1OC.
What is the InChIKey of 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MUFVQYNOUDFFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2S/c1-4-13-17-18-14(22)19(13)16-8-9-6-12(21-5-2)11(20-3)7-10(9)15/h6-7,16H,4-5,8H2,1-3H3,(H,18,22).
What are the key properties of 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 342.85 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66541684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).