3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline

C20H18ClN5 — CID 46063214

IUPAC3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESClc1ccc2c(c1)nc(N1CCCC1)n1c(Cc3ccccc3)nnc21
InChIInChI=1S/C20H18ClN5/c21-15-8-9-16-17(13-15)22-20(25-10-4-5-11-25)26-18(23-24-19(16)26)12-14-6-2-1-3-7-14/h1-3,6-9,13H,4-5,10-12H2
InChIKeyANZCRWJODAEXMZ-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.12
Rot. Bonds3

About 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline

3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 46063214) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID46063214
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESClc1ccc2c(c1)nc(N1CCCC1)n1c(Cc3ccccc3)nnc21
InChIInChI=1S/C20H18ClN5/c21-15-8-9-16-17(13-15)22-20(25-10-4-5-11-25)26-18(23-24-19(16)26)12-14-6-2-1-3-7-14/h1-3,6-9,13H,4-5,10-12H2
InChIKeyANZCRWJODAEXMZ-UHFFFAOYSA-N
XLogP4.12
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline (CID 46063214) is 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline is Clc1ccc2c(c1)nc(N1CCCC1)n1c(Cc3ccccc3)nnc21.
What is the InChIKey of 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is ANZCRWJODAEXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/c21-15-8-9-16-17(13-15)22-20(25-10-4-5-11-25)26-18(23-24-19(16)26)12-14-6-2-1-3-7-14/h1-3,6-9,13H,4-5,10-12H2.
What are the key properties of 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline?
3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 363.85 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 46063214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).