N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide

C17H21N5O — CID 119459662

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cc(C(=O)NC2CC3CCC(C2)N3)ccc1-n1cncn1
InChIInChI=1S/C17H21N5O/c1-11-6-12(2-5-16(11)22-10-18-9-19-22)17(23)21-15-7-13-3-4-14(8-15)20-13/h2,5-6,9-10,13-15,20H,3-4,7-8H2,1H3,(H,21,23)
InChIKeyOCLHIKBGEKIJMZ-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.59
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 119459662) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID119459662
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cc(C(=O)NC2CC3CCC(C2)N3)ccc1-n1cncn1
InChIInChI=1S/C17H21N5O/c1-11-6-12(2-5-16(11)22-10-18-9-19-22)17(23)21-15-7-13-3-4-14(8-15)20-13/h2,5-6,9-10,13-15,20H,3-4,7-8H2,1H3,(H,21,23)
InChIKeyOCLHIKBGEKIJMZ-UHFFFAOYSA-N
XLogP1.59
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide (CID 119459662) is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide is Cc1cc(C(=O)NC2CC3CCC(C2)N3)ccc1-n1cncn1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is OCLHIKBGEKIJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-11-6-12(2-5-16(11)22-10-18-9-19-22)17(23)21-15-7-13-3-4-14(8-15)20-13/h2,5-6,9-10,13-15,20H,3-4,7-8H2,1H3,(H,21,23).
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 311.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 119459662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).