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

C15H19N5O — CID 95130586

IUPACN-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCCCC2
InChIInChI=1S/C15H19N5O/c1-11(17-15(21)12-7-4-5-9-16-12)14-19-18-13-8-3-2-6-10-20(13)14/h4-5,7,9,11H,2-3,6,8,10H2,1H3,(H,17,21)/t11-/m1/s1
InChIKeyLPETYUPSCINJMV-LLVKDONJSA-N
MW285.35 g/mol
LogP1.89
Rot. Bonds3

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

N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide (PubChem CID 95130586) has the molecular formula C15H19N5O and a molecular weight of 285.35 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]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
PubChem CID95130586
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC NameN-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCCCC2
InChIInChI=1S/C15H19N5O/c1-11(17-15(21)12-7-4-5-9-16-12)14-19-18-13-8-3-2-6-10-20(13)14/h4-5,7,9,11H,2-3,6,8,10H2,1H3,(H,17,21)/t11-/m1/s1
InChIKeyLPETYUPSCINJMV-LLVKDONJSA-N
XLogP1.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743
6-chloro-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 62233467
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
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 103754845
3-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 104741154
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 43711703
(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 94069828
(1R)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 94069827
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
6-oxo-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 94183034
N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 42341245

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]pyridine-2-carboxamide?
The IUPAC name of N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide (CID 95130586) is N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide.
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]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide is C[C@@H](NC(=O)c1ccccn1)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]pyridine-2-carboxamide?
The InChIKey is LPETYUPSCINJMV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N5O/c1-11(17-15(21)12-7-4-5-9-16-12)14-19-18-13-8-3-2-6-10-20(13)14/h4-5,7,9,11H,2-3,6,8,10H2,1H3,(H,17,21)/t11-/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]pyridine-2-carboxamide?
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 1.89, 3 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]pyridine-2-carboxamide is sourced from PubChem (CID 95130586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).