3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C19H21ClN4 — CID 71307835

IUPAC3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4/c1-13-12-17(14(2)24(13)16-9-7-15(20)8-10-16)19-22-21-18-6-4-3-5-11-23(18)19/h7-10,12H,3-6,11H2,1-2H3
InChIKeyABOHKJIFAQARLX-UHFFFAOYSA-N
MW340.86 g/mol
LogP4.73
Rot. Bonds2

About 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71307835) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID71307835
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4/c1-13-12-17(14(2)24(13)16-9-7-15(20)8-10-16)19-22-21-18-6-4-3-5-11-23(18)19/h7-10,12H,3-6,11H2,1-2H3
InChIKeyABOHKJIFAQARLX-UHFFFAOYSA-N
XLogP4.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71307835) is 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ABOHKJIFAQARLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4/c1-13-12-17(14(2)24(13)16-9-7-15(20)8-10-16)19-22-21-18-6-4-3-5-11-23(18)19/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 340.86 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71307835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).