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

C27H28Cl2N6O — CID 46092847

IUPAC[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)cc1
InChIInChI=1S/C27H28Cl2N6O/c1-2-3-4-5-19-6-8-20(9-7-19)25(36)33-14-16-34(17-15-33)27-31-26-30-13-12-24(35(26)32-27)21-10-11-22(28)23(29)18-21/h6-13,18H,2-5,14-17H2,1H3
InChIKeyVZNXRFMMSDMVNO-UHFFFAOYSA-N
MW523.47 g/mol
LogP5.79
Rot. Bonds7

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

[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone (PubChem CID 46092847) has the molecular formula C27H28Cl2N6O and a molecular weight of 523.47 g/mol. Its IUPAC name is [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone.

Molecular Properties

Compound Name[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone
PubChem CID46092847
Molecular FormulaC27H28Cl2N6O
Molecular Weight523.47 g/mol
Exact Mass522.17
IUPAC Name[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)cc1
InChIInChI=1S/C27H28Cl2N6O/c1-2-3-4-5-19-6-8-20(9-7-19)25(36)33-14-16-34(17-15-33)27-31-26-30-13-12-24(35(26)32-27)21-10-11-22(28)23(29)18-21/h6-13,18H,2-5,14-17H2,1H3
InChIKeyVZNXRFMMSDMVNO-UHFFFAOYSA-N
XLogP5.79
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801
[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
(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-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092766
[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092914
2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094424
[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
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
[4-(5-decylpyrimidin-2-yl)phenyl]-[4,7,10,13,16-pentakis[4-(5-decylpyrimidin-2-yl)benzoyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]methanone
CID 139844776
7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46092965
(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

Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone?
The IUPAC name of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone (CID 46092847) is [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone.
What is the SMILES notation for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone?
The canonical SMILES for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone is CCCCCc1ccc(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)cc1.
What is the InChIKey of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone?
The InChIKey is VZNXRFMMSDMVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O/c1-2-3-4-5-19-6-8-20(9-7-19)25(36)33-14-16-34(17-15-33)27-31-26-30-13-12-24(35(26)32-27)21-10-11-22(28)23(29)18-21/h6-13,18H,2-5,14-17H2,1H3.
What are the key properties of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone?
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone has a molecular weight of 523.47 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone is sourced from PubChem (CID 46092847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).