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

C9H15N3O — CID 130831954

IUPAC2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCCn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C9H15N3O/c1-2-12-9(13)11-7-5-3-4-6-8(11)10-12/h2-7H2,1H3
InChIKeyCXXOQXABWNJKHQ-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.79
Rot. Bonds1

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

2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 130831954) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID130831954
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCCn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C9H15N3O/c1-2-12-9(13)11-7-5-3-4-6-8(11)10-12/h2-7H2,1H3
InChIKeyCXXOQXABWNJKHQ-UHFFFAOYSA-N
XLogP0.79
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
7-Amino-2-methyl-6,7,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a]azepin-3(5H)-one
CID 90488132
trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide
CID 63701796
2-(2-chloroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 15105336
2-(3-Chloropropyl)-2,5,6,7,8,9-hexahydro-3H-1,2,4-triazolo[4,3-a]azepin-3-one
CID 15105342
2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 21338162
5-Butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091022
2-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 57927247
2-(3-bromopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 57927365
4-Ethyl-2-methyl-5-propyl-1,2,4-triazol-3-one
CID 123832689
2-(1-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 143847882
2-(3-oxobutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 62025275

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 130831954) is 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is CCn1nc2n(c1=O)CCCCC2.
What is the InChIKey of 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is CXXOQXABWNJKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-12-9(13)11-7-5-3-4-6-8(11)10-12/h2-7H2,1H3.
What are the key properties of 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 181.24 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 130831954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).