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

C11H18N4O — CID 90488133

IUPAC7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESNC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C11H18N4O/c12-9-3-4-10-13-15(7-8-1-2-8)11(16)14(10)6-5-9/h8-9H,1-7,12H2
InChIKeyOSHPGRCDWVSTSM-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.12
Rot. Bonds2

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

7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 90488133) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID90488133
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESNC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C11H18N4O/c12-9-3-4-10-13-15(7-8-1-2-8)11(16)14(10)6-5-9/h8-9H,1-7,12H2
InChIKeyOSHPGRCDWVSTSM-UHFFFAOYSA-N
XLogP0.12
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
2-(Cyclopropylmethyl)-7-(methylamino)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488134
2-(Cyclopropylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910676
7-Amino-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 91910804
N-cyclohexyl-N'-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea
CID 91910856
N-Cyclohexyl-2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 91922471
7-cyclopentyl-2-(cyclopropylmethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922475
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
2-(Cyclopropylmethyl)-7-[(dimethylsulfamoyl)(methyl)amino]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 124074651
2-(2-aminoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 82505592

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 90488133) is 7-amino-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is NC1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is OSHPGRCDWVSTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c12-9-3-4-10-13-15(7-8-1-2-8)11(16)14(10)6-5-9/h8-9H,1-7,12H2.
What are the key properties of 7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 222.29 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 90488133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).