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

C21H28N4O — CID 2114061

IUPAC3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESO=C(CCC1CCCC1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H28N4O/c26-20(14-9-16-6-3-4-7-16)22-18-12-10-17(11-13-18)21-24-23-19-8-2-1-5-15-25(19)21/h10-13,16H,1-9,14-15H2,(H,22,26)
InChIKeyQHRYIMXRILYFAH-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.58
Rot. Bonds5

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

3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 2114061) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID2114061
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESO=C(CCC1CCCC1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H28N4O/c26-20(14-9-16-6-3-4-7-16)22-18-12-10-17(11-13-18)21-24-23-19-8-2-1-5-15-25(19)21/h10-13,16H,1-9,14-15H2,(H,22,26)
InChIKeyQHRYIMXRILYFAH-UHFFFAOYSA-N
XLogP4.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
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
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2999304
3-((4-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl)imino)indolin-2-one
CID 135415471
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
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 8502910
N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide
CID 660387
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2110251
2-(4-oxo-3H-phthalazin-1-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2440088
2-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-ylthio)-N-(4-methylph enyl)acetamide
CID 4461675

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 2114061) is 3-cyclopentyl-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 3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is O=C(CCC1CCCC1)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is QHRYIMXRILYFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-20(14-9-16-6-3-4-7-16)22-18-12-10-17(11-13-18)21-24-23-19-8-2-1-5-15-25(19)21/h10-13,16H,1-9,14-15H2,(H,22,26).
What are the key properties of 3-cyclopentyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
3-cyclopentyl-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 352.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-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 2114061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).