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

C18H24N4O — CID 8502902

IUPAC2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C18H24N4O/c1-18(2,3)17(23)19-14-10-8-13(9-11-14)16-21-20-15-7-5-4-6-12-22(15)16/h8-11H,4-7,12H2,1-3H3,(H,19,23)
InChIKeyVWYJANYSTBHXRL-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.66
Rot. Bonds2

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

2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 8502902) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID8502902
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C18H24N4O/c1-18(2,3)17(23)19-14-10-8-13(9-11-14)16-21-20-15-7-5-4-6-12-22(15)16/h8-11H,4-7,12H2,1-3H3,(H,19,23)
InChIKeyVWYJANYSTBHXRL-UHFFFAOYSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
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-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346230
N-{[2-(3,5-Dimethyl-4h-1,2,4-Triazol-4-Yl)phenyl]methyl}acetamide
CID 131633051
N-[4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide
CID 1236192
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 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) is 2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is CC(C)(C)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is VWYJANYSTBHXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-18(2,3)17(23)19-14-10-8-13(9-11-14)16-21-20-15-7-5-4-6-12-22(15)16/h8-11H,4-7,12H2,1-3H3,(H,19,23).
What are the key properties of 2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 312.42 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 8502902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).