N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide

C25H20N6O2 — CID 44590254

IUPACN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C25H20N6O2/c1-33-20-15-9-8-14-19(20)25(32)28-23-21-24(27-22(26-23)18-12-6-3-7-13-18)31(30-29-21)16-17-10-4-2-5-11-17/h2-15H,16H2,1H3,(H,26,27,28,32)
InChIKeyVFHGEQOHENPOIL-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.20
Rot. Bonds6

About N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide

N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide (PubChem CID 44590254) 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)-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide
PubChem CID44590254
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C25H20N6O2/c1-33-20-15-9-8-14-19(20)25(32)28-23-21-24(27-22(26-23)18-12-6-3-7-13-18)31(30-29-21)16-17-10-4-2-5-11-17/h2-15H,16H2,1H3,(H,26,27,28,32)
InChIKeyVFHGEQOHENPOIL-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)-2-methoxybenzamide?
The IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide (CID 44590254) is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide.
What is the SMILES notation for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide?
The canonical SMILES for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide is COc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-methoxybenzamide?
The InChIKey is VFHGEQOHENPOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-33-20-15-9-8-14-19(20)25(32)28-23-21-24(27-22(26-23)18-12-6-3-7-13-18)31(30-29-21)16-17-10-4-2-5-11-17/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)-2-methoxybenzamide?
N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-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)-2-methoxybenzamide is sourced from PubChem (CID 44590254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).