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

C24H22Cl2N6O2 — CID 135887421

IUPAC3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(Cl)cc4Cl)c(=O)[nH]3)C2)c1
InChIInChI=1S/C24H22Cl2N6O2/c1-14-4-2-5-15(10-14)24(34)31-9-3-6-17(12-31)21-27-22-20(23(33)28-21)29-30-32(22)13-16-7-8-18(25)11-19(16)26/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H,27,28,33)/t17-/m0/s1
InChIKeyBZMBXVQKNGREPG-KRWDZBQOSA-N
MW497.39 g/mol
LogP4.20
Rot. Bonds4

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

3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135887421) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135887421
Molecular FormulaC24H22Cl2N6O2
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(Cl)cc4Cl)c(=O)[nH]3)C2)c1
InChIInChI=1S/C24H22Cl2N6O2/c1-14-4-2-5-15(10-14)24(34)31-9-3-6-17(12-31)21-27-22-20(23(33)28-21)29-30-32(22)13-16-7-8-18(25)11-19(16)26/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H,27,28,33)/t17-/m0/s1
InChIKeyBZMBXVQKNGREPG-KRWDZBQOSA-N
XLogP4.20
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477671
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742
5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811053
3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811047
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477677
3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135875388
5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624141
5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462769
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473414
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135887421) is 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(Cl)cc4Cl)c(=O)[nH]3)C2)c1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BZMBXVQKNGREPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-14-4-2-5-15(10-14)24(34)31-9-3-6-17(12-31)21-27-22-20(23(33)28-21)29-30-32(22)13-16-7-8-18(25)11-19(16)26/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H,27,28,33)/t17-/m0/s1.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 497.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-5-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135887421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).