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

C11H12BrClN4 — CID 79508417

IUPAC1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1cc(Br)ccc1Cl
InChIInChI=1S/C11H12BrClN4/c1-2-3-9-11(14)15-16-17(9)10-6-7(12)4-5-8(10)13/h4-6H,2-3,14H2,1H3
InChIKeyMMJLCXIOYKXWGL-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.22
Rot. Bonds3

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

1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine (PubChem CID 79508417) has the molecular formula C11H12BrClN4 and a molecular weight of 315.60 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine
PubChem CID79508417
Molecular FormulaC11H12BrClN4
Molecular Weight315.60 g/mol
Exact Mass313.99
IUPAC Name1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1cc(Br)ccc1Cl
InChIInChI=1S/C11H12BrClN4/c1-2-3-9-11(14)15-16-17(9)10-6-7(12)4-5-8(10)13/h4-6H,2-3,14H2,1H3
InChIKeyMMJLCXIOYKXWGL-UHFFFAOYSA-N
XLogP3.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.22
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-chlorophenyl)-5-propyltriazol-4-amine?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine (CID 79508417) is 1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine is CCCc1c(N)nnn1-c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine?
The InChIKey is MMJLCXIOYKXWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4/c1-2-3-9-11(14)15-16-17(9)10-6-7(12)4-5-8(10)13/h4-6H,2-3,14H2,1H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine?
1-(5-bromo-2-chlorophenyl)-5-propyltriazol-4-amine has a molecular weight of 315.60 g/mol, XLogP of 3.22, 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-chlorophenyl)-5-propyltriazol-4-amine is sourced from PubChem (CID 79508417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).