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

C12H13Br2N5 — CID 107938625

IUPAC1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESNC1CCN(c2n[nH]c(-c3ccc(Br)cc3Br)n2)C1
InChIInChI=1S/C12H13Br2N5/c13-7-1-2-9(10(14)5-7)11-16-12(18-17-11)19-4-3-8(15)6-19/h1-2,5,8H,3-4,6,15H2,(H,16,17,18)
InChIKeyUHRVLZFFZZTUGK-UHFFFAOYSA-N
MW387.08 g/mol
LogP2.53
Rot. Bonds2

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

1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 107938625) has the molecular formula C12H13Br2N5 and a molecular weight of 387.08 g/mol. Its IUPAC name is 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID107938625
Molecular FormulaC12H13Br2N5
Molecular Weight387.08 g/mol
Exact Mass384.95
IUPAC Name1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESNC1CCN(c2n[nH]c(-c3ccc(Br)cc3Br)n2)C1
InChIInChI=1S/C12H13Br2N5/c13-7-1-2-9(10(14)5-7)11-16-12(18-17-11)19-4-3-8(15)6-19/h1-2,5,8H,3-4,6,15H2,(H,16,17,18)
InChIKeyUHRVLZFFZZTUGK-UHFFFAOYSA-N
XLogP2.53
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.08
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793125
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793980
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793330
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793134
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794449
1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798910
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798868
1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793279
1-[5-(5-chloro-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793370
1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793057
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800385
1-[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793037

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 107938625) is 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is NC1CCN(c2n[nH]c(-c3ccc(Br)cc3Br)n2)C1.
What is the InChIKey of 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is UHRVLZFFZZTUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N5/c13-7-1-2-9(10(14)5-7)11-16-12(18-17-11)19-4-3-8(15)6-19/h1-2,5,8H,3-4,6,15H2,(H,16,17,18).
What are the key properties of 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 387.08 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 107938625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).