3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide

C19H26N4O — CID 2086049

IUPAC3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H26N4O/c1-19(2,3)13-17(24)20-15-10-8-14(9-11-15)18-22-21-16-7-5-4-6-12-23(16)18/h8-11H,4-7,12-13H2,1-3H3,(H,20,24)
InChIKeyIETWDRICVJSVEX-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.05
Rot. Bonds3

About 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide

3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide (PubChem CID 2086049) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
PubChem CID2086049
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H26N4O/c1-19(2,3)13-17(24)20-15-10-8-14(9-11-15)18-22-21-16-7-5-4-6-12-23(16)18/h8-11H,4-7,12-13H2,1-3H3,(H,20,24)
InChIKeyIETWDRICVJSVEX-UHFFFAOYSA-N
XLogP4.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide with MolForge

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502902
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 121346198
3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346230
N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 1835956
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
(E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 2386312
ethyl (E)-4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]but-2-enoate
CID 2410150

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide (CID 2086049) is 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide is CC(C)(C)CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The InChIKey is IETWDRICVJSVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-19(2,3)13-17(24)20-15-10-8-14(9-11-15)18-22-21-16-7-5-4-6-12-23(16)18/h8-11H,4-7,12-13H2,1-3H3,(H,20,24).
What are the key properties of 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide has a molecular weight of 326.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide is sourced from PubChem (CID 2086049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).