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

C19H26N4O — CID 8502910

IUPACN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H26N4O/c1-2-3-5-9-18(24)20-16-12-10-15(11-13-16)19-22-21-17-8-6-4-7-14-23(17)19/h10-13H,2-9,14H2,1H3,(H,20,24)
InChIKeyDQTHHOYVUFLRFG-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.19
Rot. Bonds6

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

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide (PubChem CID 8502910) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
PubChem CID8502910
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H26N4O/c1-2-3-5-9-18(24)20-16-12-10-15(11-13-16)19-22-21-17-8-6-4-7-14-23(17)19/h10-13H,2-9,14H2,1H3,(H,20,24)
InChIKeyDQTHHOYVUFLRFG-UHFFFAOYSA-N
XLogP4.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide?
The IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide (CID 8502910) is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide.
What is the SMILES notation for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide?
The canonical SMILES for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide is CCCCCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide?
The InChIKey is DQTHHOYVUFLRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-2-3-5-9-18(24)20-16-12-10-15(11-13-16)19-22-21-17-8-6-4-7-14-23(17)19/h10-13H,2-9,14H2,1H3,(H,20,24).
What are the key properties of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide?
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide has a molecular weight of 326.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide is sourced from PubChem (CID 8502910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).