1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

C13H16BrN5 — CID 102793279

IUPAC1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCc1cc(Br)cc(-c2nc(N3CCC(N)C3)n[nH]2)c1
InChIInChI=1S/C13H16BrN5/c1-8-4-9(6-10(14)5-8)12-16-13(18-17-12)19-3-2-11(15)7-19/h4-6,11H,2-3,7,15H2,1H3,(H,16,17,18)
InChIKeyBOGJQCJBWHZCLY-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.08
Rot. Bonds2

About 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 102793279) has the molecular formula C13H16BrN5 and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID102793279
Molecular FormulaC13H16BrN5
Molecular Weight322.21 g/mol
Exact Mass321.06
IUPAC Name1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCc1cc(Br)cc(-c2nc(N3CCC(N)C3)n[nH]2)c1
InChIInChI=1S/C13H16BrN5/c1-8-4-9(6-10(14)5-8)12-16-13(18-17-12)19-3-2-11(15)7-19/h4-6,11H,2-3,7,15H2,1H3,(H,16,17,18)
InChIKeyBOGJQCJBWHZCLY-UHFFFAOYSA-N
XLogP2.08
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793037
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793330
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793125
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793134
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 107938625
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794449
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793980
1-[5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793344
1-[5-(5-chloro-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793370
1-[5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 112735580
1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 114021099
1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793057

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 102793279) is 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is Cc1cc(Br)cc(-c2nc(N3CCC(N)C3)n[nH]2)c1.
What is the InChIKey of 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is BOGJQCJBWHZCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5/c1-8-4-9(6-10(14)5-8)12-16-13(18-17-12)19-3-2-11(15)7-19/h4-6,11H,2-3,7,15H2,1H3,(H,16,17,18).
What are the key properties of 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 322.21 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 102793279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).