phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid

C16H19F3N4O2 — CID 167840757

IUPACphenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESNC(c1ccccc1)c1nnc2n1CCCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4.C2HF3O2/c15-13(11-7-3-1-4-8-11)14-17-16-12-9-5-2-6-10-18(12)14;3-2(4,5)1(6)7/h1,3-4,7-8,13H,2,5-6,9-10,15H2;(H,6,7)
InChIKeySDPQZMNOUNZJJU-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.69
Rot. Bonds2

About phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid

phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 167840757) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID167840757
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Namephenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESNC(c1ccccc1)c1nnc2n1CCCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4.C2HF3O2/c15-13(11-7-3-1-4-8-11)14-17-16-12-9-5-2-6-10-18(12)14;3-2(4,5)1(6)7/h1,3-4,7-8,13H,2,5-6,9-10,15H2;(H,6,7)
InChIKeySDPQZMNOUNZJJU-UHFFFAOYSA-N
XLogP2.69
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 167802845
(2R)-2-amino-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)acetic acid
CID 95732357
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-phenylethanamine
CID 43748158
2-amino-2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264312
(2S)-N-cyclopropyl-2-phenyl-2-[[(1R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetamide
CID 97021677
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
4-[2-amino-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]phenol
CID 43142794
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
3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10357504
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide
CID 91773883
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

Frequently Asked Questions

What is the IUPAC name of phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid is NC(c1ccccc1)c1nnc2n1CCCCC2.O=C(O)C(F)(F)F.
What is the InChIKey of phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is SDPQZMNOUNZJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.C2HF3O2/c15-13(11-7-3-1-4-8-11)14-17-16-12-9-5-2-6-10-18(12)14;3-2(4,5)1(6)7/h1,3-4,7-8,13H,2,5-6,9-10,15H2;(H,6,7).
What are the key properties of phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid?
phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 356.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167840757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).