3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide

C21H22N4O3 — CID 91889097

IUPAC3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1
InChIInChI=1S/C21H22N4O3/c1-27-17-11-15(12-18(13-17)28-2)21(26)22-16-7-5-6-14(10-16)20-24-23-19-8-3-4-9-25(19)20/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,26)
InChIKeyUXOMBFWXTNSUQJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.55
Rot. Bonds5

About 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide

3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide (PubChem CID 91889097) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
PubChem CID91889097
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1
InChIInChI=1S/C21H22N4O3/c1-27-17-11-15(12-18(13-17)28-2)21(26)22-16-7-5-6-14(10-16)20-24-23-19-8-3-4-9-25(19)20/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,26)
InChIKeyUXOMBFWXTNSUQJ-UHFFFAOYSA-N
XLogP3.55
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide (CID 91889097) is 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide is COc1cc(OC)cc(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
The InChIKey is UXOMBFWXTNSUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-17-11-15(12-18(13-17)28-2)21(26)22-16-7-5-6-14(10-16)20-24-23-19-8-3-4-9-25(19)20/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,26).
What are the key properties of 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide has a molecular weight of 378.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide is sourced from PubChem (CID 91889097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).