2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride

C16H22ClN3 — CID 154706180

IUPAC2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCCCC3)c(C)c1.[Cl-]
InChIInChI=1S/C16H22N3.ClH/c1-12-9-13(2)16(14(3)10-12)19-11-18-8-6-4-5-7-15(18)17-19;/h9-11H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyNZSGMBKLZAMBEB-UHFFFAOYSA-M
MW291.83 g/mol
LogP-0.18
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride

2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride (PubChem CID 154706180) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride
PubChem CID154706180
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCCCC3)c(C)c1.[Cl-]
InChIInChI=1S/C16H22N3.ClH/c1-12-9-13(2)16(14(3)10-12)19-11-18-8-6-4-5-7-15(18)17-19;/h9-11H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyNZSGMBKLZAMBEB-UHFFFAOYSA-M
XLogP-0.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride (CID 154706180) is 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride is Cc1cc(C)c(-n2c[n+]3c(n2)CCCCC3)c(C)c1.[Cl-].
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride?
The InChIKey is NZSGMBKLZAMBEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N3.ClH/c1-12-9-13(2)16(14(3)10-12)19-11-18-8-6-4-5-7-15(18)17-19;/h9-11H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride?
2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride has a molecular weight of 291.83 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride is sourced from PubChem (CID 154706180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).