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

C21H22N4O — CID 91906804

IUPAC2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
SMILESCc1ccc(C)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1
InChIInChI=1S/C21H22N4O/c1-14-9-10-15(2)18(12-14)21(26)22-17-7-5-6-16(13-17)20-24-23-19-8-3-4-11-25(19)20/h5-7,9-10,12-13H,3-4,8,11H2,1-2H3,(H,22,26)
InChIKeyKNDCZSGBDSHGQM-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.15
Rot. Bonds3

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

2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide (PubChem CID 91906804) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
PubChem CID91906804
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
SMILESCc1ccc(C)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1
InChIInChI=1S/C21H22N4O/c1-14-9-10-15(2)18(12-14)21(26)22-17-7-5-6-16(13-17)20-24-23-19-8-3-4-11-25(19)20/h5-7,9-10,12-13H,3-4,8,11H2,1-2H3,(H,22,26)
InChIKeyKNDCZSGBDSHGQM-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

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

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Related Compounds

Cbl-b-IN-3
CID 155449671
N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-2-methylbenzamide
CID 7217775
N-(3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-3-methylbenzamide
CID 7217794
3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one
CID 57392752
5-[[6-(2-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57403760
6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190728
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2540336
2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2595061
3-[4-Methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid
CID 56950512
N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide
CID 57393719
N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide
CID 57395436

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
The IUPAC name of 2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide (CID 91906804) is 2,5-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 2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
The canonical SMILES for 2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide is Cc1ccc(C)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)c2)c1.
What is the InChIKey of 2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
The InChIKey is KNDCZSGBDSHGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-9-10-15(2)18(12-14)21(26)22-17-7-5-6-16(13-17)20-24-23-19-8-3-4-11-25(19)20/h5-7,9-10,12-13H,3-4,8,11H2,1-2H3,(H,22,26).
What are the key properties of 2,5-dimethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide?
2,5-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 2,5-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 91906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).