5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane

C20H29BrF2N4O3 — CID 163396242

IUPAC5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane
SMILESCC.COCn1nc(Br)nc1N(CCCOC1CCCCO1)c1cc(F)cc(F)c1
InChIInChI=1S/C18H23BrF2N4O3.C2H6/c1-26-12-25-18(22-17(19)23-25)24(15-10-13(20)9-14(21)11-15)6-4-8-28-16-5-2-3-7-27-16;1-2/h9-11,16H,2-8,12H2,1H3;1-2H3
InChIKeyJOHLTMLZDWZBRA-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.02
Rot. Bonds9

About 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane

5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane (PubChem CID 163396242) has the molecular formula C20H29BrF2N4O3 and a molecular weight of 491.38 g/mol. Its IUPAC name is 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane.

Molecular Properties

Compound Name5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane
PubChem CID163396242
Molecular FormulaC20H29BrF2N4O3
Molecular Weight491.38 g/mol
Exact Mass490.14
IUPAC Name5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane
SMILESCC.COCn1nc(Br)nc1N(CCCOC1CCCCO1)c1cc(F)cc(F)c1
InChIInChI=1S/C18H23BrF2N4O3.C2H6/c1-26-12-25-18(22-17(19)23-25)24(15-10-13(20)9-14(21)11-15)6-4-8-28-16-5-2-3-7-27-16;1-2/h9-11,16H,2-8,12H2,1H3;1-2H3
InChIKeyJOHLTMLZDWZBRA-UHFFFAOYSA-N
XLogP5.02
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one
CID 137333325
[5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol
CID 156579553
2-(12-bromododecoxy)oxane
CID 11078592
(2S)-2-[3-(2,4-difluorophenyl)sulfanylpropoxy]oxane
CID 124565486
zinc 2-(3-bromopropoxy)oxane
CID 175895645
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
2-(4-methoxysulfanylbutoxy)oxane
CID 143349371
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
trimethyl-[13-(oxan-2-yloxy)tridecyl]silane
CID 86200856
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane?
The IUPAC name of 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane (CID 163396242) is 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane.
What is the SMILES notation for 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane?
The canonical SMILES for 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane is CC.COCn1nc(Br)nc1N(CCCOC1CCCCO1)c1cc(F)cc(F)c1.
What is the InChIKey of 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane?
The InChIKey is JOHLTMLZDWZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF2N4O3.C2H6/c1-26-12-25-18(22-17(19)23-25)24(15-10-13(20)9-14(21)11-15)6-4-8-28-16-5-2-3-7-27-16;1-2/h9-11,16H,2-8,12H2,1H3;1-2H3.
What are the key properties of 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane?
5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane has a molecular weight of 491.38 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane is sourced from PubChem (CID 163396242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).