4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C15H21BrN4O2S — CID 66543492

IUPAC4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1c(OC)ccc(Br)c1CNn1c(CC)n[nH]c1=S
InChIInChI=1S/C15H21BrN4O2S/c1-4-8-22-14-10(11(16)6-7-12(14)21-3)9-17-20-13(5-2)18-19-15(20)23/h6-7,17H,4-5,8-9H2,1-3H3,(H,19,23)
InChIKeyJRVSOAGWDYXTNY-UHFFFAOYSA-N
MW401.33 g/mol
LogP3.81
Rot. Bonds8

About 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 66543492) has the molecular formula C15H21BrN4O2S and a molecular weight of 401.33 g/mol. Its IUPAC name is 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID66543492
Molecular FormulaC15H21BrN4O2S
Molecular Weight401.33 g/mol
Exact Mass400.06
IUPAC Name4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1c(OC)ccc(Br)c1CNn1c(CC)n[nH]c1=S
InChIInChI=1S/C15H21BrN4O2S/c1-4-8-22-14-10(11(16)6-7-12(14)21-3)9-17-20-13(5-2)18-19-15(20)23/h6-7,17H,4-5,8-9H2,1-3H3,(H,19,23)
InChIKeyJRVSOAGWDYXTNY-UHFFFAOYSA-N
XLogP3.81
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 53.81
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-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66544181
4-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544313
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-methylpropan-2-amine
CID 66537350
4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66543614
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66544429
4-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544412
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4727074
4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541930
4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544459
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541684

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 66543492) is 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCCOc1c(OC)ccc(Br)c1CNn1c(CC)n[nH]c1=S.
What is the InChIKey of 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JRVSOAGWDYXTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O2S/c1-4-8-22-14-10(11(16)6-7-12(14)21-3)9-17-20-13(5-2)18-19-15(20)23/h6-7,17H,4-5,8-9H2,1-3H3,(H,19,23).
What are the key properties of 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 401.33 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66543492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).