2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H21ClN6 — CID 23608478

IUPAC2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCN1CCN(c2cc(C)nc3nc(-c4ccc(Cl)cc4)nn23)CC1
InChIInChI=1S/C18H21ClN6/c1-3-23-8-10-24(11-9-23)16-12-13(2)20-18-21-17(22-25(16)18)14-4-6-15(19)7-5-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyDNRHUXLHLMNJSU-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.90
Rot. Bonds3

About 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 23608478) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID23608478
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCN1CCN(c2cc(C)nc3nc(-c4ccc(Cl)cc4)nn23)CC1
InChIInChI=1S/C18H21ClN6/c1-3-23-8-10-24(11-9-23)16-12-13(2)20-18-21-17(22-25(16)18)14-4-6-15(19)7-5-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyDNRHUXLHLMNJSU-UHFFFAOYSA-N
XLogP2.90
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 23608478) is 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCN1CCN(c2cc(C)nc3nc(-c4ccc(Cl)cc4)nn23)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DNRHUXLHLMNJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-3-23-8-10-24(11-9-23)16-12-13(2)20-18-21-17(22-25(16)18)14-4-6-15(19)7-5-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 356.86 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 23608478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).