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

C17H19F3N4O — CID 51307429

IUPACN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N4O/c18-17(19,20)13-7-4-3-6-12(13)16(25)21-10-9-15-23-22-14-8-2-1-5-11-24(14)15/h3-4,6-7H,1-2,5,8-11H2,(H,21,25)
InChIKeyAJYIIJSIPIBHES-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.00
Rot. Bonds4

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

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 51307429) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
PubChem CID51307429
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N4O/c18-17(19,20)13-7-4-3-6-12(13)16(25)21-10-9-15-23-22-14-8-2-1-5-11-24(14)15/h3-4,6-7H,1-2,5,8-11H2,(H,21,25)
InChIKeyAJYIIJSIPIBHES-UHFFFAOYSA-N
XLogP3.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 75403227
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55483366
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylfuran-3-carboxamide
CID 71896191
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635703
2-(4-bromophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-3-carboxamide
CID 52588094
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiadiazole-4-carboxamide
CID 60557232
7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide
CID 138026945

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide (CID 51307429) is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide is O=C(NCCc1nnc2n1CCCCC2)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is AJYIIJSIPIBHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c18-17(19,20)13-7-4-3-6-12(13)16(25)21-10-9-15-23-22-14-8-2-1-5-11-24(14)15/h3-4,6-7H,1-2,5,8-11H2,(H,21,25).
What are the key properties of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide?
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 352.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 51307429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).