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

C26H22N6O2 — CID 44590387

IUPACN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C26H22N6O2/c1-2-34-21-16-10-9-15-20(21)26(33)29-24-22-25(28-23(27-24)19-13-7-4-8-14-19)32(31-30-22)17-18-11-5-3-6-12-18/h3-16H,2,17H2,1H3,(H,27,28,29,33)
InChIKeyBMKZCNAGGQRCQV-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.59
Rot. Bonds7

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

N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide (PubChem CID 44590387) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide.

Molecular Properties

Compound NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide
PubChem CID44590387
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C26H22N6O2/c1-2-34-21-16-10-9-15-20(21)26(33)29-24-22-25(28-23(27-24)19-13-7-4-8-14-19)32(31-30-22)17-18-11-5-3-6-12-18/h3-16H,2,17H2,1H3,(H,27,28,29,33)
InChIKeyBMKZCNAGGQRCQV-UHFFFAOYSA-N
XLogP4.59
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-3-carboxamide
CID 71723579
N-(2-benzyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-methoxybenzamide
CID 1509330
N-[(2-Methoxyphenyl)methyl]-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990023
US10399989, Example 4
CID 126717886
US10399989, Example 54
CID 135356326
N-[(2-methoxyphenyl)methyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinamine
CID 655157
2-methoxy-N-[1-methyl-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]benzamide
CID 1509784
N-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-methoxybenzamide
CID 1512074
N-{2-[(4-acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-methoxybenzamide
CID 2970016
2-Ethoxy-N-({3-[(4-methylphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methyl)benzamide
CID 16031349
N-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-3-methoxybenzamide
CID 44590255
N-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)furan-2-carboxamide
CID 44590914

Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide?
The IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide (CID 44590387) is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide.
What is the SMILES notation for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide?
The canonical SMILES for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide is CCOc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide?
The InChIKey is BMKZCNAGGQRCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-2-34-21-16-10-9-15-20(21)26(33)29-24-22-25(28-23(27-24)19-13-7-4-8-14-19)32(31-30-22)17-18-11-5-3-6-12-18/h3-16H,2,17H2,1H3,(H,27,28,29,33).
What are the key properties of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide?
N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-ethoxybenzamide has a molecular weight of 450.50 g/mol, XLogP of 4.59, 7 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-ethoxybenzamide is sourced from PubChem (CID 44590387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).