2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

C16H24N4O — CID 91922611

IUPAC2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCc1nnc2n1CCC(NC(=O)CC1=CCCCC1)CC2
InChIInChI=1S/C16H24N4O/c1-12-18-19-15-8-7-14(9-10-20(12)15)17-16(21)11-13-5-3-2-4-6-13/h5,14H,2-4,6-11H2,1H3,(H,17,21)
InChIKeyBIBGLQUIFJZIPD-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.30
Rot. Bonds3

About 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (PubChem CID 91922611) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
PubChem CID91922611
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCc1nnc2n1CCC(NC(=O)CC1=CCCCC1)CC2
InChIInChI=1S/C16H24N4O/c1-12-18-19-15-8-7-14(9-10-20(12)15)17-16(21)11-13-5-3-2-4-6-13/h5,14H,2-4,6-11H2,1H3,(H,17,21)
InChIKeyBIBGLQUIFJZIPD-UHFFFAOYSA-N
XLogP2.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
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)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (CID 91922611) is 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is Cc1nnc2n1CCC(NC(=O)CC1=CCCCC1)CC2.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The InChIKey is BIBGLQUIFJZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12-18-19-15-8-7-14(9-10-20(12)15)17-16(21)11-13-5-3-2-4-6-13/h5,14H,2-4,6-11H2,1H3,(H,17,21).
What are the key properties of 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide has a molecular weight of 288.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is sourced from PubChem (CID 91922611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).