1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine

C12H15BrN4O — CID 79542535

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine
SMILESCCc1c(N)nnn1Cc1cc(OC)ccc1Br
InChIInChI=1S/C12H15BrN4O/c1-3-11-12(14)15-16-17(11)7-8-6-9(18-2)4-5-10(8)13/h4-6H,3,7,14H2,1-2H3
InChIKeyLURXXHAKSBBWNB-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.24
Rot. Bonds4

About 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine

1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine (PubChem CID 79542535) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine
PubChem CID79542535
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine
SMILESCCc1c(N)nnn1Cc1cc(OC)ccc1Br
InChIInChI=1S/C12H15BrN4O/c1-3-11-12(14)15-16-17(11)7-8-6-9(18-2)4-5-10(8)13/h4-6H,3,7,14H2,1-2H3
InChIKeyLURXXHAKSBBWNB-UHFFFAOYSA-N
XLogP2.24
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-amine
CID 79542056
[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82700758
1-[(4-bromo-2-fluorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542917
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
1-[(2-chlorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542823
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 65327317
1-[(2-bromo-5-methoxyphenyl)methyl]-6-iodoindazole
CID 79785127
methyl 1-[(2-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105919
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 65326882
5-ethyl-1-[(4-fluorophenyl)methyl]triazol-4-amine
CID 79542224

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine (CID 79542535) is 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine is CCc1c(N)nnn1Cc1cc(OC)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine?
The InChIKey is LURXXHAKSBBWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-3-11-12(14)15-16-17(11)7-8-6-9(18-2)4-5-10(8)13/h4-6H,3,7,14H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine?
1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine has a molecular weight of 311.18 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine is sourced from PubChem (CID 79542535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).