5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole

C7H10BrN5O2 — CID 103098775

IUPAC5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(C[C@@H]2CCCN2)n1
InChIInChI=1S/C7H10BrN5O2/c8-6-10-7(13(14)15)11-12(6)4-5-2-1-3-9-5/h5,9H,1-4H2/t5-/m0/s1
InChIKeyYCNWGRPLWAKDJG-YFKPBYRVSA-N
MW276.09 g/mol
LogP0.70
Rot. Bonds3

About 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole

5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 103098775) has the molecular formula C7H10BrN5O2 and a molecular weight of 276.09 g/mol. Its IUPAC name is 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID103098775
Molecular FormulaC7H10BrN5O2
Molecular Weight276.09 g/mol
Exact Mass275.00
IUPAC Name5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(C[C@@H]2CCCN2)n1
InChIInChI=1S/C7H10BrN5O2/c8-6-10-7(13(14)15)11-12(6)4-5-2-1-3-9-5/h5,9H,1-4H2/t5-/m0/s1
InChIKeyYCNWGRPLWAKDJG-YFKPBYRVSA-N
XLogP0.70
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole
CID 102819746
5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
CID 103098791
5-bromo-1-(pyrrolidin-2-ylmethyl)pyrazol-4-ol
CID 117232255
7-bromo-1-(pyrrolidin-2-ylmethyl)indazole
CID 84811810
5-bromo-4,6-dimethyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-2-one
CID 102819881
3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine
CID 114794452
2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 102819756
3,5-diethyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole
CID 102819892
1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole
CID 62348752
3,4-dimethyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolidine-2,5-dione
CID 102819845
1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
CID 104973568
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
CID 103098393

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 103098775) is 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole is O=[N+]([O-])c1nc(Br)n(C[C@@H]2CCCN2)n1.
What is the InChIKey of 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is YCNWGRPLWAKDJG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10BrN5O2/c8-6-10-7(13(14)15)11-12(6)4-5-2-1-3-9-5/h5,9H,1-4H2/t5-/m0/s1.
What are the key properties of 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole?
5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 276.09 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 103098775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).