3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C18H23ClN6 — CID 133434326

IUPAC3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1cc(N2CCCC2c2nnc3n2CCCCC3)nc(C2CC2)n1
InChIInChI=1S/C18H23ClN6/c19-14-11-16(21-17(20-14)12-7-8-12)24-10-4-5-13(24)18-23-22-15-6-2-1-3-9-25(15)18/h11-13H,1-10H2
InChIKeyJSZVQTIRERWQEG-UHFFFAOYSA-N
MW358.88 g/mol
LogP3.67
Rot. Bonds3

About 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 133434326) has the molecular formula C18H23ClN6 and a molecular weight of 358.88 g/mol. Its IUPAC name is 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID133434326
Molecular FormulaC18H23ClN6
Molecular Weight358.88 g/mol
Exact Mass358.17
IUPAC Name3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1cc(N2CCCC2c2nnc3n2CCCCC3)nc(C2CC2)n1
InChIInChI=1S/C18H23ClN6/c19-14-11-16(21-17(20-14)12-7-8-12)24-10-4-5-13(24)18-23-22-15-6-2-1-3-9-25(15)18/h11-13H,1-10H2
InChIKeyJSZVQTIRERWQEG-UHFFFAOYSA-N
XLogP3.67
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.88
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 133434326) is 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1cc(N2CCCC2c2nnc3n2CCCCC3)nc(C2CC2)n1.
What is the InChIKey of 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is JSZVQTIRERWQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6/c19-14-11-16(21-17(20-14)12-7-8-12)24-10-4-5-13(24)18-23-22-15-6-2-1-3-9-25(15)18/h11-13H,1-10H2.
What are the key properties of 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 358.88 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 133434326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).