7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C12H16BrN5 — CID 114800712

IUPAC7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCC(CCBr)C2)n2ncnc2n1
InChIInChI=1S/C12H16BrN5/c1-9-6-11(18-12(16-9)14-8-15-18)17-5-3-10(7-17)2-4-13/h6,8,10H,2-5,7H2,1H3
InChIKeySNBPUBWCQCJDRR-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.04
Rot. Bonds3

About 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 114800712) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID114800712
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCC(CCBr)C2)n2ncnc2n1
InChIInChI=1S/C12H16BrN5/c1-9-6-11(18-12(16-9)14-8-15-18)17-5-3-10(7-17)2-4-13/h6,8,10H,2-5,7H2,1H3
InChIKeySNBPUBWCQCJDRR-UHFFFAOYSA-N
XLogP2.04
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 114800712) is 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCC(CCBr)C2)n2ncnc2n1.
What is the InChIKey of 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SNBPUBWCQCJDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-9-6-11(18-12(16-9)14-8-15-18)17-5-3-10(7-17)2-4-13/h6,8,10H,2-5,7H2,1H3.
What are the key properties of 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 310.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 114800712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).