1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine

C12H15BrN4O — CID 106227192

IUPAC1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2cc(OC)ccc2Br)nn1
InChIInChI=1S/C12H15BrN4O/c1-3-10(14)11-7-17(16-15-11)12-6-8(18-2)4-5-9(12)13/h4-7,10H,3,14H2,1-2H3
InChIKeyRFXNENVHZNUEEF-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.45
Rot. Bonds4

About 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine

1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine (PubChem CID 106227192) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
PubChem CID106227192
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2cc(OC)ccc2Br)nn1
InChIInChI=1S/C12H15BrN4O/c1-3-10(14)11-7-17(16-15-11)12-6-8(18-2)4-5-9(12)13/h4-7,10H,3,14H2,1-2H3
InChIKeyRFXNENVHZNUEEF-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-5-methoxyphenyl)triazol-4-amine
CID 79508207
4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
CID 114252887
1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine
CID 114419370
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227853
1-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]propan-1-amine
CID 106227230
1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
CID 106226938
1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole
CID 82757992
1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775
1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202228
1-[1-(3-butan-2-yloxyphenyl)triazol-4-yl]propan-1-amine
CID 106227126
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847
1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
CID 106226838

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine (CID 106227192) is 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine is CCC(N)c1cn(-c2cc(OC)ccc2Br)nn1.
What is the InChIKey of 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine?
The InChIKey is RFXNENVHZNUEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-3-10(14)11-7-17(16-15-11)12-6-8(18-2)4-5-9(12)13/h4-7,10H,3,14H2,1-2H3.
What are the key properties of 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine?
1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine has a molecular weight of 311.18 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106227192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).