(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

C22H20ClN7O — CID 42099576

IUPAC(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C22H20ClN7O/c1-15-2-8-18(9-3-15)30-21-19(26-27-30)20(24-14-25-21)28-10-12-29(13-11-28)22(31)16-4-6-17(23)7-5-16/h2-9,14H,10-13H2,1H3
InChIKeyJTKQCKORMUJWSV-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.13
Rot. Bonds3

About (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 42099576) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID42099576
Molecular FormulaC22H20ClN7O
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC Name(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C22H20ClN7O/c1-15-2-8-18(9-3-15)30-21-19(26-27-30)20(24-14-25-21)28-10-12-29(13-11-28)22(31)16-4-6-17(23)7-5-16/h2-9,14H,10-13H2,1H3
InChIKeyJTKQCKORMUJWSV-UHFFFAOYSA-N
XLogP3.13
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 42099576) is (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)ncnc32)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is JTKQCKORMUJWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O/c1-15-2-8-18(9-3-15)30-21-19(26-27-30)20(24-14-25-21)28-10-12-29(13-11-28)22(31)16-4-6-17(23)7-5-16/h2-9,14H,10-13H2,1H3.
What are the key properties of (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 433.90 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42099576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).