4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C18H20BrN5O2S — CID 4727074

IUPAC4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2cccnc2)c(OC)c1
InChIInChI=1S/C18H20BrN5O2S/c1-3-16-22-23-18(27)24(16)21-10-13-7-14(19)17(15(8-13)25-2)26-11-12-5-4-6-20-9-12/h4-9,21H,3,10-11H2,1-2H3,(H,23,27)
InChIKeySHNBWEVCYOEHBB-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.99
Rot. Bonds8

About 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727074) has the molecular formula C18H20BrN5O2S and a molecular weight of 450.36 g/mol. Its IUPAC name is 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID4727074
Molecular FormulaC18H20BrN5O2S
Molecular Weight450.36 g/mol
Exact Mass449.05
IUPAC Name4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2cccnc2)c(OC)c1
InChIInChI=1S/C18H20BrN5O2S/c1-3-16-22-23-18(27)24(16)21-10-13-7-14(19)17(15(8-13)25-2)26-11-12-5-4-6-20-9-12/h4-9,21H,3,10-11H2,1-2H3,(H,23,27)
InChIKeySHNBWEVCYOEHBB-UHFFFAOYSA-N
XLogP3.99
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726226
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4724520
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726555
N'-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine
CID 2988909
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726231
4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726062
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4724528
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726240
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726999
4-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66542830

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 4727074) is 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2cccnc2)c(OC)c1.
What is the InChIKey of 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SHNBWEVCYOEHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2S/c1-3-16-22-23-18(27)24(16)21-10-13-7-14(19)17(15(8-13)25-2)26-11-12-5-4-6-20-9-12/h4-9,21H,3,10-11H2,1-2H3,(H,23,27).
What are the key properties of 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 450.36 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).