3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole

C7H11BrN4 — CID 84694246

IUPAC3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole
SMILESBrc1n[nH]c(CC2CCNC2)n1
InChIInChI=1S/C7H11BrN4/c8-7-10-6(11-12-7)3-5-1-2-9-4-5/h5,9H,1-4H2,(H,10,11,12)
InChIKeyNJRZTKWXXLTVLK-UHFFFAOYSA-N
MW231.10 g/mol
LogP0.72
Rot. Bonds2

About 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole

3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole (PubChem CID 84694246) has the molecular formula C7H11BrN4 and a molecular weight of 231.10 g/mol. Its IUPAC name is 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole
PubChem CID84694246
Molecular FormulaC7H11BrN4
Molecular Weight231.10 g/mol
Exact Mass230.02
IUPAC Name3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole
SMILESBrc1n[nH]c(CC2CCNC2)n1
InChIInChI=1S/C7H11BrN4/c8-7-10-6(11-12-7)3-5-1-2-9-4-5/h5,9H,1-4H2,(H,10,11,12)
InChIKeyNJRZTKWXXLTVLK-UHFFFAOYSA-N
XLogP0.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-methyl-4-(pyrrolidin-3-ylmethyl)-1H-imidazole
CID 105447590
5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
CID 117105335
4-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
CID 79606608
2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane
CID 84686106
3-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methyl]piperidine
CID 84687878
4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione
CID 105481256
3-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine
CID 62734713
5-chloro-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
CID 117105327
2-methyl-6-(pyrrolidin-3-ylmethyl)pyrazine
CID 135135525
2,3-dimethyl-5-(pyrrolidin-3-ylmethyl)pyrazine
CID 135135159
6-bromo-2-(pyrrolidin-3-ylmethyl)-1H-indole
CID 83489089

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole (CID 84694246) is 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole is Brc1n[nH]c(CC2CCNC2)n1.
What is the InChIKey of 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole?
The InChIKey is NJRZTKWXXLTVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4/c8-7-10-6(11-12-7)3-5-1-2-9-4-5/h5,9H,1-4H2,(H,10,11,12).
What are the key properties of 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole?
3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole has a molecular weight of 231.10 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 84694246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).