N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide

C23H25N5O — CID 162648103

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C23H25N5O/c1-17-21(26-28(25-17)20-10-6-3-7-11-20)22(29)24-16-23-12-19(13-23)15-27(23)14-18-8-4-2-5-9-18/h2-11,19H,12-16H2,1H3,(H,24,29)
InChIKeyWYHJJSCVMWNUHQ-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.97
Rot. Bonds6

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 162648103) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide
PubChem CID162648103
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C23H25N5O/c1-17-21(26-28(25-17)20-10-6-3-7-11-20)22(29)24-16-23-12-19(13-23)15-27(23)14-18-8-4-2-5-9-18/h2-11,19H,12-16H2,1H3,(H,24,29)
InChIKeyWYHJJSCVMWNUHQ-UHFFFAOYSA-N
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide
CID 162671305
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 162646082
N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 52510515
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide
CID 162651325
(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 162657572
5-methyl-2-phenyltriazole-4-carbohydrazide
CID 2774345
N-hydroxy-5-methyl-2-phenyltriazole-4-carboxamide
CID 135968921
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 162648771
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 9488683
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 9403965
2-benzyl-N-methyl-2-azabicyclo[2.1.1]hexane-1-carboxamide
CID 86809326
2-(3-chlorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 9455454

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide (CID 162648103) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide is Cc1nn(-c2ccccc2)nc1C(=O)NCC12CC(CN1Cc1ccccc1)C2.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The InChIKey is WYHJJSCVMWNUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-17-21(26-28(25-17)20-10-6-3-7-11-20)22(29)24-16-23-12-19(13-23)15-27(23)14-18-8-4-2-5-9-18/h2-11,19H,12-16H2,1H3,(H,24,29).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 162648103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).