1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine

C12H15BrN4 — CID 79507972

IUPAC1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1cc(Br)ccc1C
InChIInChI=1S/C12H15BrN4/c1-3-4-10-12(14)15-16-17(10)11-7-9(13)6-5-8(11)2/h5-7H,3-4,14H2,1-2H3
InChIKeyLIFOTCRUCJNNCM-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.87
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine

1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine (PubChem CID 79507972) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine
PubChem CID79507972
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1cc(Br)ccc1C
InChIInChI=1S/C12H15BrN4/c1-3-4-10-12(14)15-16-17(10)11-7-9(13)6-5-8(11)2/h5-7H,3-4,14H2,1-2H3
InChIKeyLIFOTCRUCJNNCM-UHFFFAOYSA-N
XLogP2.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine (CID 79507972) is 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine is CCCc1c(N)nnn1-c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine?
The InChIKey is LIFOTCRUCJNNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-3-4-10-12(14)15-16-17(10)11-7-9(13)6-5-8(11)2/h5-7H,3-4,14H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine?
1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine has a molecular weight of 295.18 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine is sourced from PubChem (CID 79507972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).