3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

C19H26N4O2 — CID 71896205

IUPAC3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESCc1ccccc1OCCC(=O)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C19H26N4O2/c1-14-8-5-6-9-16(14)25-13-11-18(24)20-15(2)19-22-21-17-10-4-3-7-12-23(17)19/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,20,24)
InChIKeyLLRVAIIIPILPEV-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.96
Rot. Bonds6

About 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (PubChem CID 71896205) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
PubChem CID71896205
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESCc1ccccc1OCCC(=O)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C19H26N4O2/c1-14-8-5-6-9-16(14)25-13-11-18(24)20-15(2)19-22-21-17-10-4-3-7-12-23(17)19/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,20,24)
InChIKeyLLRVAIIIPILPEV-UHFFFAOYSA-N
XLogP2.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The IUPAC name of 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (CID 71896205) is 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is Cc1ccccc1OCCC(=O)NC(C)c1nnc2n1CCCCC2.
What is the InChIKey of 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The InChIKey is LLRVAIIIPILPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-8-5-6-9-16(14)25-13-11-18(24)20-15(2)19-22-21-17-10-4-3-7-12-23(17)19/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,20,24).
What are the key properties of 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide has a molecular weight of 342.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is sourced from PubChem (CID 71896205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).