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

C21H22N4O — CID 91889108

IUPAC3,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1
InChIInChI=1S/C21H22N4O/c1-14-10-15(2)12-17(11-14)21(26)22-18-7-5-6-16(13-18)20-24-23-19-8-3-4-9-25(19)20/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,26)
InChIKeyKYYPMCJAUCCVAL-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.15
Rot. Bonds3

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

3,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide (PubChem CID 91889108) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
PubChem CID91889108
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1
InChIInChI=1S/C21H22N4O/c1-14-10-15(2)12-17(11-14)21(26)22-18-7-5-6-16(13-18)20-24-23-19-8-3-4-9-25(19)20/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,26)
InChIKeyKYYPMCJAUCCVAL-UHFFFAOYSA-N
XLogP4.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-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-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide (CID 91889108) is 3,5-dimethyl-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-dimethyl-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-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide is Cc1cc(C)cc(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1.
What is the InChIKey of 3,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
The InChIKey is KYYPMCJAUCCVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-10-15(2)12-17(11-14)21(26)22-18-7-5-6-16(13-18)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-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
3,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide has a molecular weight of 346.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide is sourced from PubChem (CID 91889108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).