2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol

C11H13BrN4O2 — CID 54884828

IUPAC2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol
SMILESCOc1cc(CNCc2ncn[nH]2)cc(Br)c1O
InChIInChI=1S/C11H13BrN4O2/c1-18-9-3-7(2-8(12)11(9)17)4-13-5-10-14-6-15-16-10/h2-3,6,13,17H,4-5H2,1H3,(H,14,15,16)
InChIKeyUMFWVFWMSDQYHK-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.57
Rot. Bonds5

About 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol

2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol (PubChem CID 54884828) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol
PubChem CID54884828
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol
SMILESCOc1cc(CNCc2ncn[nH]2)cc(Br)c1O
InChIInChI=1S/C11H13BrN4O2/c1-18-9-3-7(2-8(12)11(9)17)4-13-5-10-14-6-15-16-10/h2-3,6,13,17H,4-5H2,1H3,(H,14,15,16)
InChIKeyUMFWVFWMSDQYHK-UHFFFAOYSA-N
XLogP1.57
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
2-bromo-6-methoxy-4-[(thiophen-3-ylmethylamino)methyl]phenol
CID 55162656
2-bromo-6-methoxy-4-[(1H-pyrazol-4-ylamino)methyl]phenol
CID 43540114
2-bromo-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]-6-methoxyphenol
CID 78975030
2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
CID 116642924
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-bromo-4-[[(2-chlorophenyl)methylamino]methyl]-6-methoxyphenol
CID 29292955
2-bromo-6-methoxy-4-[[(5-methylfuran-2-yl)methylamino]methyl]phenol
CID 62523498
2-bromo-4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-6-methoxyphenol
CID 28651774
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol (CID 54884828) is 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol is COc1cc(CNCc2ncn[nH]2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol?
The InChIKey is UMFWVFWMSDQYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-18-9-3-7(2-8(12)11(9)17)4-13-5-10-14-6-15-16-10/h2-3,6,13,17H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol?
2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol has a molecular weight of 313.16 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]phenol is sourced from PubChem (CID 54884828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).