8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline

C20H17Cl2N5 — CID 46063238

IUPAC8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESClc1ccc2c(c1)nc(N1CCCCC1)n1c(-c3ccccc3Cl)nnc21
InChIInChI=1S/C20H17Cl2N5/c21-13-8-9-15-17(12-13)23-20(26-10-4-1-5-11-26)27-18(24-25-19(15)27)14-6-2-3-7-16(14)22/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyYNMXUOAFHKSSHE-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.24
Rot. Bonds2

About 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline

8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 46063238) has the molecular formula C20H17Cl2N5 and a molecular weight of 398.30 g/mol. Its IUPAC name is 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID46063238
Molecular FormulaC20H17Cl2N5
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESClc1ccc2c(c1)nc(N1CCCCC1)n1c(-c3ccccc3Cl)nnc21
InChIInChI=1S/C20H17Cl2N5/c21-13-8-9-15-17(12-13)23-20(26-10-4-1-5-11-26)27-18(24-25-19(15)27)14-6-2-3-7-16(14)22/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyYNMXUOAFHKSSHE-UHFFFAOYSA-N
XLogP5.24
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline (CID 46063238) is 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline is Clc1ccc2c(c1)nc(N1CCCCC1)n1c(-c3ccccc3Cl)nnc21.
What is the InChIKey of 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is YNMXUOAFHKSSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5/c21-13-8-9-15-17(12-13)23-20(26-10-4-1-5-11-26)27-18(24-25-19(15)27)14-6-2-3-7-16(14)22/h2-3,6-9,12H,1,4-5,10-11H2.
What are the key properties of 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline?
8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 398.30 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 46063238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).