3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide

C21H24N8O — CID 171132517

IUPAC3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)NC(CC(C)C)c2nnc3ccccn23)c(-n2cnnn2)c1C
InChIInChI=1S/C21H24N8O/c1-13(2)11-17(20-25-24-18-7-5-6-10-28(18)20)23-21(30)16-9-8-14(3)15(4)19(16)29-12-22-26-27-29/h5-10,12-13,17H,11H2,1-4H3,(H,23,30)
InChIKeyXBYXSDGSYNXZCE-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.84
Rot. Bonds6

About 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide

3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide (PubChem CID 171132517) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide
PubChem CID171132517
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)NC(CC(C)C)c2nnc3ccccn23)c(-n2cnnn2)c1C
InChIInChI=1S/C21H24N8O/c1-13(2)11-17(20-25-24-18-7-5-6-10-28(18)20)23-21(30)16-9-8-14(3)15(4)19(16)29-12-22-26-27-29/h5-10,12-13,17H,11H2,1-4H3,(H,23,30)
InChIKeyXBYXSDGSYNXZCE-UHFFFAOYSA-N
XLogP2.84
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(tetrazol-1-yl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 71829200
2-(tetrazol-1-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247813
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
CID 124541843
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99870982
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide
CID 29136545
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 99871117
4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 71829366
3,4-dimethyl-N-(2-pyrazol-1-ylethyl)-2-(tetrazol-1-yl)benzamide
CID 110204357
N-[2-[[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 71827793
N-[2-(2-methoxyphenyl)ethyl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 51049276
2-(1H-indol-3-yl)-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide
CID 29139599
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide?
The IUPAC name of 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide (CID 171132517) is 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide is Cc1ccc(C(=O)NC(CC(C)C)c2nnc3ccccn23)c(-n2cnnn2)c1C.
What is the InChIKey of 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide?
The InChIKey is XBYXSDGSYNXZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-13(2)11-17(20-25-24-18-7-5-6-10-28(18)20)23-21(30)16-9-8-14(3)15(4)19(16)29-12-22-26-27-29/h5-10,12-13,17H,11H2,1-4H3,(H,23,30).
What are the key properties of 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide?
3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide has a molecular weight of 404.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 171132517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).