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

C7H12N4O — CID 91910804

IUPAC7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESNC1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C7H12N4O/c8-5-1-2-6-9-10-7(12)11(6)4-3-5/h5H,1-4,8H2,(H,10,12)
InChIKeyCZLDWNKBFHYKJK-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.76
Rot. Bonds

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

7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 91910804) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID91910804
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESNC1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C7H12N4O/c8-5-1-2-6-9-10-7(12)11(6)4-3-5/h5H,1-4,8H2,(H,10,12)
InChIKeyCZLDWNKBFHYKJK-UHFFFAOYSA-N
XLogP-0.76
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 ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 658233
6,7,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3(5H)-one
CID 45158733
2-Methyl-7-(methylamino)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488130
7-Amino-2-methyl-6,7,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a]azepin-3(5H)-one
CID 90488132
7-Amino-2-(cyclopropylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488133
N'-isobutyl-N-methyl-N-(2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91922716
N-Cyclohexyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197869
7-amino-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 138040838
5-(2-aminoethyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50948622
(9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 45088990
3-(2-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81481017
3-(2-aminoethyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one
CID 81481408

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 91910804) is 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one is NC1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is CZLDWNKBFHYKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c8-5-1-2-6-9-10-7(12)11(6)4-3-5/h5H,1-4,8H2,(H,10,12).
What are the key properties of 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
7-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 -0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 91910804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).