N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide

C25H20N6O2 — CID 44590255

IUPACN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)c1
InChIInChI=1S/C25H20N6O2/c1-33-20-14-8-13-19(15-20)25(32)28-23-21-24(27-22(26-23)18-11-6-3-7-12-18)31(30-29-21)16-17-9-4-2-5-10-17/h2-15H,16H2,1H3,(H,26,27,28,32)
InChIKeyTZUWKNVIHYYXEO-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.20
Rot. Bonds6

About N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide

N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide (PubChem CID 44590255) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide
PubChem CID44590255
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)c1
InChIInChI=1S/C25H20N6O2/c1-33-20-14-8-13-19(15-20)25(32)28-23-21-24(27-22(26-23)18-11-6-3-7-12-18)31(30-29-21)16-17-9-4-2-5-10-17/h2-15H,16H2,1H3,(H,26,27,28,32)
InChIKeyTZUWKNVIHYYXEO-UHFFFAOYSA-N
XLogP4.20
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide?
The IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide (CID 44590255) is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide.
What is the SMILES notation for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide?
The canonical SMILES for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide is COc1cccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)c1.
What is the InChIKey of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide?
The InChIKey is TZUWKNVIHYYXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-33-20-14-8-13-19(15-20)25(32)28-23-21-24(27-22(26-23)18-11-6-3-7-12-18)31(30-29-21)16-17-9-4-2-5-10-17/h2-15H,16H2,1H3,(H,26,27,28,32).
What are the key properties of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide?
N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide has a molecular weight of 436.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide is sourced from PubChem (CID 44590255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).