N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine

C18H17BrN4O4 — CID 17057819

IUPACN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17BrN4O4/c1-24-17-6-13(7-22-23-9-20-21-10-23)4-14(19)18(17)25-8-12-2-3-15-16(5-12)27-11-26-15/h2-6,9-10,22H,7-8,11H2,1H3
InChIKeyXMWCIOYKRZMDEE-UHFFFAOYSA-N
MW433.26 g/mol
LogP3.10
Rot. Bonds7

About N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine

N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 17057819) has the molecular formula C18H17BrN4O4 and a molecular weight of 433.26 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID17057819
Molecular FormulaC18H17BrN4O4
Molecular Weight433.26 g/mol
Exact Mass432.04
IUPAC NameN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17BrN4O4/c1-24-17-6-13(7-22-23-9-20-21-10-23)4-14(19)18(17)25-8-12-2-3-15-16(5-12)27-11-26-15/h2-6,9-10,22H,7-8,11H2,1H3
InChIKeyXMWCIOYKRZMDEE-UHFFFAOYSA-N
XLogP3.10
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 17057314
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057213
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 17057380
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17057283
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17057354

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine (CID 17057819) is N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine is COc1cc(CNn2cnnc2)cc(Br)c1OCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is XMWCIOYKRZMDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4/c1-24-17-6-13(7-22-23-9-20-21-10-23)4-14(19)18(17)25-8-12-2-3-15-16(5-12)27-11-26-15/h2-6,9-10,22H,7-8,11H2,1H3.
What are the key properties of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 433.26 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 17057819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).