2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone

C23H27N4O+ — CID 34320253

IUPAC2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone
SMILESCc1ccc(NCc2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)cc1
InChIInChI=1S/C23H27N4O/c1-18-11-13-20(14-12-18)24-16-22-25-27(23-10-6-3-7-15-26(22)23)17-21(28)19-8-4-2-5-9-19/h2,4-5,8-9,11-14,24H,3,6-7,10,15-17H2,1H3/q+1
InChIKeyXLZLZGALPIXZAZ-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.70
Rot. Bonds6

About 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone

2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone (PubChem CID 34320253) has the molecular formula C23H27N4O+ and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone
PubChem CID34320253
Molecular FormulaC23H27N4O+
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC Name2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone
SMILESCc1ccc(NCc2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)cc1
InChIInChI=1S/C23H27N4O/c1-18-11-13-20(14-12-18)24-16-22-25-27(23-10-6-3-7-15-26(22)23)17-21(28)19-8-4-2-5-9-19/h2,4-5,8-9,11-14,24H,3,6-7,10,15-17H2,1H3/q+1
InChIKeyXLZLZGALPIXZAZ-UHFFFAOYSA-N
XLogP3.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone (CID 34320253) is 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone is Cc1ccc(NCc2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)cc1.
What is the InChIKey of 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone?
The InChIKey is XLZLZGALPIXZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O/c1-18-11-13-20(14-12-18)24-16-22-25-27(23-10-6-3-7-15-26(22)23)17-21(28)19-8-4-2-5-9-19/h2,4-5,8-9,11-14,24H,3,6-7,10,15-17H2,1H3/q+1.
What are the key properties of 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone?
2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone has a molecular weight of 375.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 34320253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).