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

C21H16Cl3N7O — CID 46092938

IUPAC(2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1
InChIInChI=1S/C21H16Cl3N7O/c22-13-3-4-16(23)15(12-13)17-5-7-26-20-27-21(28-31(17)20)30-10-8-29(9-11-30)19(32)14-2-1-6-25-18(14)24/h1-7,12H,8-11H2
InChIKeyHFDRLQUOTVPRBU-UHFFFAOYSA-N
MW488.77 g/mol
LogP4.11
Rot. Bonds3

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

(2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46092938) has the molecular formula C21H16Cl3N7O and a molecular weight of 488.77 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46092938
Molecular FormulaC21H16Cl3N7O
Molecular Weight488.77 g/mol
Exact Mass487.05
IUPAC Name(2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1
InChIInChI=1S/C21H16Cl3N7O/c22-13-3-4-16(23)15(12-13)17-5-7-26-20-27-21(28-31(17)20)30-10-8-29(9-11-30)19(32)14-2-1-6-25-18(14)24/h1-7,12H,8-11H2
InChIKeyHFDRLQUOTVPRBU-UHFFFAOYSA-N
XLogP4.11
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.77
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092937
[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092914
7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087722
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 47087134
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801
(6-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092923
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 46092881
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092878
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092874

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46092938) is (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1cccnc1Cl)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is HFDRLQUOTVPRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N7O/c22-13-3-4-16(23)15(12-13)17-5-7-26-20-27-21(28-31(17)20)30-10-8-29(9-11-30)19(32)14-2-1-6-25-18(14)24/h1-7,12H,8-11H2.
What are the key properties of (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 488.77 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46092938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).