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

C12H14BrN5 — CID 102793330

IUPAC1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESNC1CCN(c2n[nH]c(-c3ccc(Br)cc3)n2)C1
InChIInChI=1S/C12H14BrN5/c13-9-3-1-8(2-4-9)11-15-12(17-16-11)18-6-5-10(14)7-18/h1-4,10H,5-7,14H2,(H,15,16,17)
InChIKeyGYMNVUMJSLUQNW-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.77
Rot. Bonds2

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

1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 102793330) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID102793330
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESNC1CCN(c2n[nH]c(-c3ccc(Br)cc3)n2)C1
InChIInChI=1S/C12H14BrN5/c13-9-3-1-8(2-4-9)11-15-12(17-16-11)18-6-5-10(14)7-18/h1-4,10H,5-7,14H2,(H,15,16,17)
InChIKeyGYMNVUMJSLUQNW-UHFFFAOYSA-N
XLogP1.77
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794449
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
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-yl]methanamine
CID 102800011
1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793279
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793125
1-[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793037
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793134
1-[5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793159
1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 107950153
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 102793330) is 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is NC1CCN(c2n[nH]c(-c3ccc(Br)cc3)n2)C1.
What is the InChIKey of 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is GYMNVUMJSLUQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5/c13-9-3-1-8(2-4-9)11-15-12(17-16-11)18-6-5-10(14)7-18/h1-4,10H,5-7,14H2,(H,15,16,17).
What are the key properties of 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 308.18 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 102793330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).