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

C13H18ClN5 — CID 63389962

IUPAC7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCC2CCCCl)n2ncnc2n1
InChIInChI=1S/C13H18ClN5/c1-10-8-12(19-13(17-10)15-9-16-19)18-7-3-5-11(18)4-2-6-14/h8-9,11H,2-7H2,1H3
InChIKeyCDUYWYUBCXTZEY-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.42
Rot. Bonds4

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

7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 63389962) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID63389962
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCC2CCCCl)n2ncnc2n1
InChIInChI=1S/C13H18ClN5/c1-10-8-12(19-13(17-10)15-9-16-19)18-7-3-5-11(18)4-2-6-14/h8-9,11H,2-7H2,1H3
InChIKeyCDUYWYUBCXTZEY-UHFFFAOYSA-N
XLogP2.42
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.42
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-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 63389962) is 7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCCC2CCCCl)n2ncnc2n1.
What is the InChIKey of 7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CDUYWYUBCXTZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-10-8-12(19-13(17-10)15-9-16-19)18-7-3-5-11(18)4-2-6-14/h8-9,11H,2-7H2,1H3.
What are the key properties of 7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 279.77 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 63389962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).