N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

C11H13BrN4O — CID 15943327

IUPACN-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(Br)cc1CNc1ncn[nH]1
InChIInChI=1S/C11H13BrN4O/c1-2-17-10-4-3-9(12)5-8(10)6-13-11-14-7-15-16-11/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16)
InChIKeyFNTVIWCHSHWWKB-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.58
Rot. Bonds5

About N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 15943327) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID15943327
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC NameN-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(Br)cc1CNc1ncn[nH]1
InChIInChI=1S/C11H13BrN4O/c1-2-17-10-4-3-9(12)5-8(10)6-13-11-14-7-15-16-11/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16)
InChIKeyFNTVIWCHSHWWKB-UHFFFAOYSA-N
XLogP2.58
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 6492066
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17057861
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66544689
5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 6501967
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121511
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66542563
N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 7935027
5-[(5-bromo-2-ethoxyphenyl)methylamino]benzimidazol-2-one
CID 73362843
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66540911
5-[(5-bromo-2-ethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
CID 73362842

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 15943327) is N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is CCOc1ccc(Br)cc1CNc1ncn[nH]1.
What is the InChIKey of N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FNTVIWCHSHWWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-2-17-10-4-3-9(12)5-8(10)6-13-11-14-7-15-16-11/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16).
What are the key properties of N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 297.16 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 15943327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).