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

C13H19F3N4O2 — CID 97089813

IUPACN-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESC[C@@H](NC(=O)COCC(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C13H19F3N4O2/c1-9(17-11(21)7-22-8-13(14,15)16)12-19-18-10-5-3-2-4-6-20(10)12/h9H,2-8H2,1H3,(H,17,21)/t9-/m1/s1
InChIKeySCFRAIDYFAIJMT-SECBINFHSA-N
MW320.32 g/mol
LogP1.76
Rot. Bonds5

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

N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 97089813) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID97089813
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC NameN-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESC[C@@H](NC(=O)COCC(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C13H19F3N4O2/c1-9(17-11(21)7-22-8-13(14,15)16)12-19-18-10-5-3-2-4-6-20(10)12/h9H,2-8H2,1H3,(H,17,21)/t9-/m1/s1
InChIKeySCFRAIDYFAIJMT-SECBINFHSA-N
XLogP1.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxo-4-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]butanoic acid
CID 60941044
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 43711703
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)acetamide
CID 43698146
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hexanamide
CID 94069831
2-(cyclopropylmethylamino)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]acetamide
CID 60866191
4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 60842948
2-(prop-2-enylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 79285961
5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62964043
2-(butan-2-ylamino)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]acetamide
CID 54925341
3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 94048016
2-(2-chlorophenyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 37172997

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 97089813) is N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide is C[C@@H](NC(=O)COCC(F)(F)F)c1nnc2n1CCCCC2.
What is the InChIKey of N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is SCFRAIDYFAIJMT-SECBINFHSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-9(17-11(21)7-22-8-13(14,15)16)12-19-18-10-5-3-2-4-6-20(10)12/h9H,2-8H2,1H3,(H,17,21)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 320.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 97089813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).