(9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

C7H12N4O — CID 45088990

IUPAC(9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESN[C@H]1CCCCn2c1n[nH]c2=O
InChIInChI=1S/C7H12N4O/c8-5-3-1-2-4-11-6(5)9-10-7(11)12/h5H,1-4,8H2,(H,10,12)/t5-/m0/s1
InChIKeyLPBAXEROBBEYHX-YFKPBYRVSA-N
MW168.20 g/mol
LogP-0.24
Rot. Bonds

About (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

(9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 45088990) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name(9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID45088990
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name(9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESN[C@H]1CCCCn2c1n[nH]c2=O
InChIInChI=1S/C7H12N4O/c8-5-3-1-2-4-11-6(5)9-10-7(11)12/h5H,1-4,8H2,(H,10,12)/t5-/m0/s1
InChIKeyLPBAXEROBBEYHX-YFKPBYRVSA-N
XLogP-0.24
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 45088990) is (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one is N[C@H]1CCCCn2c1n[nH]c2=O.
What is the InChIKey of (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is LPBAXEROBBEYHX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N4O/c8-5-3-1-2-4-11-6(5)9-10-7(11)12/h5H,1-4,8H2,(H,10,12)/t5-/m0/s1.
What are the key properties of (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
(9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 168.20 g/mol, XLogP of -0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 45088990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).