N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H20ClN5 — CID 106117285

IUPACN-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCC(CCCl)CNc1cc(C)nc2ncnn12
InChIInChI=1S/C13H20ClN5/c1-3-4-11(5-6-14)8-15-12-7-10(2)18-13-16-9-17-19(12)13/h7,9,11,15H,3-6,8H2,1-2H3
InChIKeyJMODNIBQLQFMFF-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.89
Rot. Bonds7

About N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 106117285) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID106117285
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC NameN-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCC(CCCl)CNc1cc(C)nc2ncnn12
InChIInChI=1S/C13H20ClN5/c1-3-4-11(5-6-14)8-15-12-7-10(2)18-13-16-9-17-19(12)13/h7,9,11,15H,3-6,8H2,1-2H3
InChIKeyJMODNIBQLQFMFF-UHFFFAOYSA-N
XLogP2.89
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
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 N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 106117285) is N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCCC(CCCl)CNc1cc(C)nc2ncnn12.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JMODNIBQLQFMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5/c1-3-4-11(5-6-14)8-15-12-7-10(2)18-13-16-9-17-19(12)13/h7,9,11,15H,3-6,8H2,1-2H3.
What are the key properties of N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 281.79 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 106117285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).