2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide

C11H20N6O — CID 55121012

IUPAC2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCn1cnnc1CNC(=O)CN1CCCNCC1
InChIInChI=1S/C11H20N6O/c1-16-9-14-15-10(16)7-13-11(18)8-17-5-2-3-12-4-6-17/h9,12H,2-8H2,1H3,(H,13,18)
InChIKeyOAXVYUBKPUVMMQ-UHFFFAOYSA-N
MW252.32 g/mol
LogP-1.27
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide

2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 55121012) has the molecular formula C11H20N6O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID55121012
Molecular FormulaC11H20N6O
Molecular Weight252.32 g/mol
Exact Mass252.17
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCn1cnnc1CNC(=O)CN1CCCNCC1
InChIInChI=1S/C11H20N6O/c1-16-9-14-15-10(16)7-13-11(18)8-17-5-2-3-12-4-6-17/h9,12H,2-8H2,1H3,(H,13,18)
InChIKeyOAXVYUBKPUVMMQ-UHFFFAOYSA-N
XLogP-1.27
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide (CID 55121012) is 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide is Cn1cnnc1CNC(=O)CN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is OAXVYUBKPUVMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O/c1-16-9-14-15-10(16)7-13-11(18)8-17-5-2-3-12-4-6-17/h9,12H,2-8H2,1H3,(H,13,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide?
2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 252.32 g/mol, XLogP of -1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 55121012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).