N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide

C21H20N6O3 — CID 91893008

IUPACN-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide
SMILESCOc1ccc(C(=O)NCc2nnc3c(-c4nc(C5CC5)no4)cccn23)c(C)c1
InChIInChI=1S/C21H20N6O3/c1-12-10-14(29-2)7-8-15(12)20(28)22-11-17-24-25-19-16(4-3-9-27(17)19)21-23-18(26-30-21)13-5-6-13/h3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,28)
InChIKeyLAYPXQRNGQPIHX-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.90
Rot. Bonds6

About N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide

N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide (PubChem CID 91893008) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide
PubChem CID91893008
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide
SMILESCOc1ccc(C(=O)NCc2nnc3c(-c4nc(C5CC5)no4)cccn23)c(C)c1
InChIInChI=1S/C21H20N6O3/c1-12-10-14(29-2)7-8-15(12)20(28)22-11-17-24-25-19-16(4-3-9-27(17)19)21-23-18(26-30-21)13-5-6-13/h3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,28)
InChIKeyLAYPXQRNGQPIHX-UHFFFAOYSA-N
XLogP2.90
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide?
The IUPAC name of N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide (CID 91893008) is N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide.
What is the SMILES notation for N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide?
The canonical SMILES for N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide is COc1ccc(C(=O)NCc2nnc3c(-c4nc(C5CC5)no4)cccn23)c(C)c1.
What is the InChIKey of N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide?
The InChIKey is LAYPXQRNGQPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-12-10-14(29-2)7-8-15(12)20(28)22-11-17-24-25-19-16(4-3-9-27(17)19)21-23-18(26-30-21)13-5-6-13/h3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,28).
What are the key properties of N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide?
N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide has a molecular weight of 404.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-methoxy-2-methylbenzamide is sourced from PubChem (CID 91893008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).