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

C15H20N4 — CID 167802845

IUPAC(1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESN[C@@H](Cc1ccccc1)c1nnc2n1CCCCC2
InChIInChI=1S/C15H20N4/c16-13(11-12-7-3-1-4-8-12)15-18-17-14-9-5-2-6-10-19(14)15/h1,3-4,7-8,13H,2,5-6,9-11,16H2/t13-/m0/s1
InChIKeyOGXSRGKNGYCWOQ-ZDUSSCGKSA-N
MW256.35 g/mol
LogP2.25
Rot. Bonds3

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

(1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 167802845) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID167802845
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name(1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESN[C@@H](Cc1ccccc1)c1nnc2n1CCCCC2
InChIInChI=1S/C15H20N4/c16-13(11-12-7-3-1-4-8-12)15-18-17-14-9-5-2-6-10-19(14)15/h1,3-4,7-8,13H,2,5-6,9-11,16H2/t13-/m0/s1
InChIKeyOGXSRGKNGYCWOQ-ZDUSSCGKSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-amino-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]phenol
CID 43142794
phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
CID 167840757
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-amine
CID 81056956
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119264304
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119264303
cyclopropyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine
CID 62696504
N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide
CID 7312903
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43748039
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-phenylethanamine
CID 43748158
1-[(1E)-cycloocten-1-yl]-2-phenylethanamine
CID 106652454

Frequently Asked Questions

What is the IUPAC name of (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 167802845) is (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is N[C@@H](Cc1ccccc1)c1nnc2n1CCCCC2.
What is the InChIKey of (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is OGXSRGKNGYCWOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N4/c16-13(11-12-7-3-1-4-8-12)15-18-17-14-9-5-2-6-10-19(14)15/h1,3-4,7-8,13H,2,5-6,9-11,16H2/t13-/m0/s1.
What are the key properties of (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
(1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 256.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 167802845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).