(4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone

C19H21ClN6O2 — CID 53202651

IUPAC(4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCCc1cc(N2CCN(C(=O)c3ccc(Cl)cc3OC)CC2)nc2nncn12
InChIInChI=1S/C19H21ClN6O2/c1-3-14-11-17(22-19-23-21-12-26(14)19)24-6-8-25(9-7-24)18(27)15-5-4-13(20)10-16(15)28-2/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeySUPPEBZJFAINCW-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.31
Rot. Bonds4

About (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone

(4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone (PubChem CID 53202651) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
PubChem CID53202651
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name(4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCCc1cc(N2CCN(C(=O)c3ccc(Cl)cc3OC)CC2)nc2nncn12
InChIInChI=1S/C19H21ClN6O2/c1-3-14-11-17(22-19-23-21-12-26(14)19)24-6-8-25(9-7-24)18(27)15-5-4-13(20)10-16(15)28-2/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeySUPPEBZJFAINCW-UHFFFAOYSA-N
XLogP2.31
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 53202640
[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 53202635
2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202652
(4-methylphenyl)-[4-(5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202857
(4-chloro-2-methoxyphenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 75527424
(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748492
2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202513
2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202491
(4-chloro-2-methoxyphenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 167937294
(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202519
(4-chloro-2-methoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 71822590
2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 53202690

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone (CID 53202651) is (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone is CCc1cc(N2CCN(C(=O)c3ccc(Cl)cc3OC)CC2)nc2nncn12.
What is the InChIKey of (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The InChIKey is SUPPEBZJFAINCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-3-14-11-17(22-19-23-21-12-26(14)19)24-6-8-25(9-7-24)18(27)15-5-4-13(20)10-16(15)28-2/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
(4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone has a molecular weight of 400.87 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53202651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).