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

C16H21N5O — CID 7177818

IUPACN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C16H21N5O/c1-12(22)18-14-8-6-13(7-9-14)17-11-16-20-19-15-5-3-2-4-10-21(15)16/h6-9,17H,2-5,10-11H2,1H3,(H,18,22)
InChIKeyBPIUGTRBBPJVQQ-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.58
Rot. Bonds4

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

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide (PubChem CID 7177818) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide
PubChem CID7177818
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C16H21N5O/c1-12(22)18-14-8-6-13(7-9-14)17-11-16-20-19-15-5-3-2-4-10-21(15)16/h6-9,17H,2-5,10-11H2,1H3,(H,18,22)
InChIKeyBPIUGTRBBPJVQQ-UHFFFAOYSA-N
XLogP2.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide?
The IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide (CID 7177818) is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide.
What is the SMILES notation for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide?
The canonical SMILES for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide is CC(=O)Nc1ccc(NCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide?
The InChIKey is BPIUGTRBBPJVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12(22)18-14-8-6-13(7-9-14)17-11-16-20-19-15-5-3-2-4-10-21(15)16/h6-9,17H,2-5,10-11H2,1H3,(H,18,22).
What are the key properties of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide?
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide has a molecular weight of 299.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenyl]acetamide is sourced from PubChem (CID 7177818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).