4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

C17H21N5O2 — CID 17452676

IUPAC4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C17H21N5O2/c1-12(23)19-14-8-6-13(7-9-14)17(24)18-11-16-21-20-15-5-3-2-4-10-22(15)16/h6-9H,2-5,10-11H2,1H3,(H,18,24)(H,19,23)
InChIKeyGYJNJCKFIBCBJK-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.89
Rot. Bonds4

About 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (PubChem CID 17452676) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
PubChem CID17452676
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C17H21N5O2/c1-12(23)19-14-8-6-13(7-9-14)17(24)18-11-16-21-20-15-5-3-2-4-10-22(15)16/h6-9H,2-5,10-11H2,1H3,(H,18,24)(H,19,23)
InChIKeyGYJNJCKFIBCBJK-UHFFFAOYSA-N
XLogP1.89
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The IUPAC name of 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (CID 17452676) is 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The canonical SMILES for 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is CC(=O)Nc1ccc(C(=O)NCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The InChIKey is GYJNJCKFIBCBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12(23)19-14-8-6-13(7-9-14)17(24)18-11-16-21-20-15-5-3-2-4-10-22(15)16/h6-9H,2-5,10-11H2,1H3,(H,18,24)(H,19,23).
What are the key properties of 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide has a molecular weight of 327.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is sourced from PubChem (CID 17452676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).