3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C24H22Cl2N6O3 — CID 135417874

IUPAC3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H22Cl2N6O3/c1-35-16-7-5-15(6-8-16)24(34)31-11-9-14(10-12-31)21-27-22-20(23(33)28-21)29-30-32(22)13-17-18(25)3-2-4-19(17)26/h2-8,14H,9-13H2,1H3,(H,27,28,33)
InChIKeyNCTXWOCQKAMJFV-UHFFFAOYSA-N
MW513.39 g/mol
LogP3.90
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417874) has the molecular formula C24H22Cl2N6O3 and a molecular weight of 513.39 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135417874
Molecular FormulaC24H22Cl2N6O3
Molecular Weight513.39 g/mol
Exact Mass512.11
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H22Cl2N6O3/c1-35-16-7-5-15(6-8-16)24(34)31-11-9-14(10-12-31)21-27-22-20(23(33)28-21)29-30-32(22)13-17-18(25)3-2-4-19(17)26/h2-8,14H,9-13H2,1H3,(H,27,28,33)
InChIKeyNCTXWOCQKAMJFV-UHFFFAOYSA-N
XLogP3.90
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417874) is 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NCTXWOCQKAMJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O3/c1-35-16-7-5-15(6-8-16)24(34)31-11-9-14(10-12-31)21-27-22-20(23(33)28-21)29-30-32(22)13-17-18(25)3-2-4-19(17)26/h2-8,14H,9-13H2,1H3,(H,27,28,33).
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 513.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).