1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C11H19N5O — CID 54982444

IUPAC1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCNCC2)n1
InChIInChI=1S/C11H19N5O/c1-9-13-10(2)16(14-9)8-11(17)15-6-3-4-12-5-7-15/h12H,3-8H2,1-2H3
InChIKeyDCVHHCGNXMQNDI-UHFFFAOYSA-N
MW237.31 g/mol
LogP-0.28
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 54982444) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID54982444
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCNCC2)n1
InChIInChI=1S/C11H19N5O/c1-9-13-10(2)16(14-9)8-11(17)15-6-3-4-12-5-7-15/h12H,3-8H2,1-2H3
InChIKeyDCVHHCGNXMQNDI-UHFFFAOYSA-N
XLogP-0.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 54982444) is 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCCNCC2)n1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is DCVHHCGNXMQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-9-13-10(2)16(14-9)8-11(17)15-6-3-4-12-5-7-15/h12H,3-8H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 237.31 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 54982444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).