N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C18H21N5O2 — CID 39861955

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C18H21N5O2/c1-21(12-15-8-6-14(11-19)7-9-15)17(24)13-23-18(25)22-10-4-2-3-5-16(22)20-23/h6-9H,2-5,10,12-13H2,1H3
InChIKeyLFMBXQREVVLUOI-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.30
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 39861955) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID39861955
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C18H21N5O2/c1-21(12-15-8-6-14(11-19)7-9-15)17(24)13-23-18(25)22-10-4-2-3-5-16(22)20-23/h6-9H,2-5,10,12-13H2,1H3
InChIKeyLFMBXQREVVLUOI-UHFFFAOYSA-N
XLogP1.30
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide with MolForge

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Related Compounds

N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 87006809
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 36509058
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55602824
4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethoxy]benzonitrile
CID 62937510
N-[(4-cyanophenyl)methyl]-N-methyl-2-piperazin-1-ylacetamide
CID 60940005
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 134054810
2-(2-oxopentyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 62044246
ethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 62936981
N-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 95908854
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 78853646
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 39861955) is N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CN(Cc1ccc(C#N)cc1)C(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is LFMBXQREVVLUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-21(12-15-8-6-14(11-19)7-9-15)17(24)13-23-18(25)22-10-4-2-3-5-16(22)20-23/h6-9H,2-5,10,12-13H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 339.40 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 39861955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).