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

C17H21ClN4O2 — CID 126799323

IUPACN-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl
InChIInChI=1S/C17H21ClN4O2/c1-11(24-2)17(23)19-14-10-12(7-8-13(14)18)16-21-20-15-6-4-3-5-9-22(15)16/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,23)
InChIKeyCEOZCPKNIOLEDM-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.30
Rot. Bonds4

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

N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide (PubChem CID 126799323) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide
PubChem CID126799323
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC NameN-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl
InChIInChI=1S/C17H21ClN4O2/c1-11(24-2)17(23)19-14-10-12(7-8-13(14)18)16-21-20-15-6-4-3-5-9-22(15)16/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,23)
InChIKeyCEOZCPKNIOLEDM-UHFFFAOYSA-N
XLogP3.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopropylacetamide
CID 126798593
3-amino-2-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 120502789
2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
CID 119842665
2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 55686367
(2S)-2-(3-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 7941662
2,4-dichloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124501
2-(2-chloro-5-methylphenoxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 75451729
4-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094
2-(4-bromophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46550115
2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55547668
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide?
The IUPAC name of N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide (CID 126799323) is N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide.
What is the SMILES notation for N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide?
The canonical SMILES for N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide is COC(C)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide?
The InChIKey is CEOZCPKNIOLEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11(24-2)17(23)19-14-10-12(7-8-13(14)18)16-21-20-15-6-4-3-5-9-22(15)16/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,23).
What are the key properties of N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide?
N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide has a molecular weight of 348.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide is sourced from PubChem (CID 126799323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).