3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole

C12H13BrN4 — CID 82569086

IUPAC3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESBrc1cccc(-c2n[nH]c(C3CCCN3)n2)c1
InChIInChI=1S/C12H13BrN4/c13-9-4-1-3-8(7-9)11-15-12(17-16-11)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2,(H,15,16,17)
InChIKeyGXKNIIYKKMHNEA-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.66
Rot. Bonds2

About 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole

3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole (PubChem CID 82569086) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
PubChem CID82569086
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESBrc1cccc(-c2n[nH]c(C3CCCN3)n2)c1
InChIInChI=1S/C12H13BrN4/c13-9-4-1-3-8(7-9)11-15-12(17-16-11)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2,(H,15,16,17)
InChIKeyGXKNIIYKKMHNEA-UHFFFAOYSA-N
XLogP2.66
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride
CID 146064513
4-(3-bromophenyl)-2-pyrrolidin-2-ylpyrimidine
CID 116898794
3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82463448
2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 82569152
6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 99982175
3-(2,4-dichlorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82569078
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane
CID 114239965
3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487005
3-(3-bromophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 918292
4-(3-bromophenyl)-2-pyrrolidin-2-yl-4,5-dihydro-1,3-oxazole
CID 115061779
5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole
CID 63548333
3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 61337346

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole (CID 82569086) is 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole is Brc1cccc(-c2n[nH]c(C3CCCN3)n2)c1.
What is the InChIKey of 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The InChIKey is GXKNIIYKKMHNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c13-9-4-1-3-8(7-9)11-15-12(17-16-11)10-5-2-6-14-10/h1,3-4,7,10,14H,2,5-6H2,(H,15,16,17).
What are the key properties of 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole has a molecular weight of 293.17 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 82569086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).