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

C20H24N4 — CID 71307851

IUPAC3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1
InChIInChI=1S/C20H24N4/c1-14-8-10-17(11-9-14)24-15(2)13-18(16(24)3)20-22-21-19-7-5-4-6-12-23(19)20/h8-11,13H,4-7,12H2,1-3H3
InChIKeyQKPPIMNVHFZLLI-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.39
Rot. Bonds2

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

3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71307851) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID71307851
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1
InChIInChI=1S/C20H24N4/c1-14-8-10-17(11-9-14)24-15(2)13-18(16(24)3)20-22-21-19-7-5-4-6-12-23(19)20/h8-11,13H,4-7,12H2,1-3H3
InChIKeyQKPPIMNVHFZLLI-UHFFFAOYSA-N
XLogP4.39
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.39
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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Related Compounds

3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2331284
10-chloro-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 11557938
14-Fluoro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11715816
5-Ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
CID 44626290
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole
CID 10320063
5-[1-[4-[(3,5-Dibutyl-1H-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrrol-2-yl]-1H-tetrazole
CID 10457516
10-methyl-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 11514205
15-Iodo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11523399
5-Chloro-15-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11558115
5-(1,1-Difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11587778
15-Fluoro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11622991
9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 44626289

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71307851) is 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1.
What is the InChIKey of 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is QKPPIMNVHFZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-14-8-10-17(11-9-14)24-15(2)13-18(16(24)3)20-22-21-19-7-5-4-6-12-23(19)20/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 320.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71307851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).