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

C8H14N4O — CID 90488132

IUPAC7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCn1nc2n(c1=O)CCC(N)CC2
InChIInChI=1S/C8H14N4O/c1-11-8(13)12-5-4-6(9)2-3-7(12)10-11/h6H,2-5,9H2,1H3
InChIKeyLOWXWMHQETURCL-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.75
Rot. Bonds

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

7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 90488132) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID90488132
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCn1nc2n(c1=O)CCC(N)CC2
InChIInChI=1S/C8H14N4O/c1-11-8(13)12-5-4-6(9)2-3-7(12)10-11/h6H,2-5,9H2,1H3
InChIKeyLOWXWMHQETURCL-UHFFFAOYSA-N
XLogP-0.75
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-Cyclohexyl-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197888
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-(cyclopropylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488133
2-(Cyclopropylmethyl)-7-(methylamino)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488134
7-Amino-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 91910804
N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N'-propylurea
CID 91922684
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
3,3,3-trifluoro-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
CID 177890938
2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 21338162
2-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 57927247
2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 130831954

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 90488132) is 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is Cn1nc2n(c1=O)CCC(N)CC2.
What is the InChIKey of 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is LOWXWMHQETURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-11-8(13)12-5-4-6(9)2-3-7(12)10-11/h6H,2-5,9H2,1H3.
What are the key properties of 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 182.23 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 90488132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).