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

C24H24N6O — CID 42629240

IUPACN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C24H24N6O/c31-24(19-14-8-3-9-15-19)27-22-20-23(26-21(25-22)18-12-6-2-7-13-18)30(29-28-20)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,25,26,27,31)
InChIKeyCGTRHFUFLSTCIC-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.46
Rot. Bonds5

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

N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide (PubChem CID 42629240) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide
PubChem CID42629240
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C24H24N6O/c31-24(19-14-8-3-9-15-19)27-22-20-23(26-21(25-22)18-12-6-2-7-13-18)30(29-28-20)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,25,26,27,31)
InChIKeyCGTRHFUFLSTCIC-UHFFFAOYSA-N
XLogP4.46
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide?
The IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide (CID 42629240) is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCCCC1.
What is the InChIKey of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide?
The InChIKey is CGTRHFUFLSTCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c31-24(19-14-8-3-9-15-19)27-22-20-23(26-21(25-22)18-12-6-2-7-13-18)30(29-28-20)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,25,26,27,31).
What are the key properties of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide?
N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide has a molecular weight of 412.50 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide is sourced from PubChem (CID 42629240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).