2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone

C15H22N4O — CID 26357627

IUPAC2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESCc1nnc2n1CCN(C(=O)CC1=CCCCC1)CC2
InChIInChI=1S/C15H22N4O/c1-12-16-17-14-7-8-18(9-10-19(12)14)15(20)11-13-5-3-2-4-6-13/h5H,2-4,6-11H2,1H3
InChIKeyCOGFMLRPYUSVOU-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.86
Rot. Bonds2

About 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone

2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (PubChem CID 26357627) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
PubChem CID26357627
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESCc1nnc2n1CCN(C(=O)CC1=CCCCC1)CC2
InChIInChI=1S/C15H22N4O/c1-12-16-17-14-7-8-18(9-10-19(12)14)15(20)11-13-5-3-2-4-6-13/h5H,2-4,6-11H2,1H3
InChIKeyCOGFMLRPYUSVOU-UHFFFAOYSA-N
XLogP1.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (CID 26357627) is 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is Cc1nnc2n1CCN(C(=O)CC1=CCCCC1)CC2.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The InChIKey is COGFMLRPYUSVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-12-16-17-14-7-8-18(9-10-19(12)14)15(20)11-13-5-3-2-4-6-13/h5H,2-4,6-11H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone has a molecular weight of 274.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is sourced from PubChem (CID 26357627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).