2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide

C21H23N5O2 — CID 2470192

IUPAC2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H23N5O2/c1-2-28-21-17(10-7-12-22-21)20(27)23-16-9-6-8-15(14-16)19-25-24-18-11-4-3-5-13-26(18)19/h6-10,12,14H,2-5,11,13H2,1H3,(H,23,27)
InChIKeyUFDYDZBMPLAIKG-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.72
Rot. Bonds5

About 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide

2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide (PubChem CID 2470192) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
PubChem CID2470192
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H23N5O2/c1-2-28-21-17(10-7-12-22-21)20(27)23-16-9-6-8-15(14-16)19-25-24-18-11-4-3-5-13-26(18)19/h6-10,12,14H,2-5,11,13H2,1H3,(H,23,27)
InChIKeyUFDYDZBMPLAIKG-UHFFFAOYSA-N
XLogP3.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide (CID 2470192) is 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide is CCOc1ncccc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is UFDYDZBMPLAIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-28-21-17(10-7-12-22-21)20(27)23-16-9-6-8-15(14-16)19-25-24-18-11-4-3-5-13-26(18)19/h6-10,12,14H,2-5,11,13H2,1H3,(H,23,27).
What are the key properties of 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide?
2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 2470192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).