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

C12H15BrN4 — CID 81289826

IUPAC2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine
SMILESCc1cc(Br)ccc1-n1cc(C(C)(C)N)nn1
InChIInChI=1S/C12H15BrN4/c1-8-6-9(13)4-5-10(8)17-7-11(15-16-17)12(2,3)14/h4-7H,14H2,1-3H3
InChIKeyCZOPQCZBHPTCDK-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.53
Rot. Bonds2

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

2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine (PubChem CID 81289826) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine
PubChem CID81289826
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine
SMILESCc1cc(Br)ccc1-n1cc(C(C)(C)N)nn1
InChIInChI=1S/C12H15BrN4/c1-8-6-9(13)4-5-10(8)17-7-11(15-16-17)12(2,3)14/h4-7H,14H2,1-3H3
InChIKeyCZOPQCZBHPTCDK-UHFFFAOYSA-N
XLogP2.53
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine (CID 81289826) is 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine is Cc1cc(Br)ccc1-n1cc(C(C)(C)N)nn1.
What is the InChIKey of 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine?
The InChIKey is CZOPQCZBHPTCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-8-6-9(13)4-5-10(8)17-7-11(15-16-17)12(2,3)14/h4-7H,14H2,1-3H3.
What are the key properties of 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine?
2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine has a molecular weight of 295.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine is sourced from PubChem (CID 81289826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).