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

C20H21N5 — CID 71307843

IUPAC3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile
SMILESCc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C#N)c1
InChIInChI=1S/C20H21N5/c1-14-11-18(20-23-22-19-9-4-3-5-10-24(19)20)15(2)25(14)17-8-6-7-16(12-17)13-21/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyUTEZZOAYXICASM-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.95
Rot. Bonds2

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

3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile (PubChem CID 71307843) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile
PubChem CID71307843
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile
SMILESCc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C#N)c1
InChIInChI=1S/C20H21N5/c1-14-11-18(20-23-22-19-9-4-3-5-10-24(19)20)15(2)25(14)17-8-6-7-16(12-17)13-21/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyUTEZZOAYXICASM-UHFFFAOYSA-N
XLogP3.95
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
CID 71307851
CID 71307851
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
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
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
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 5886166
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 57519516
4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile
CID 71307823
3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71307825
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
3-(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71307837

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile (CID 71307843) is 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile is Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile?
The InChIKey is UTEZZOAYXICASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-14-11-18(20-23-22-19-9-4-3-5-10-24(19)20)15(2)25(14)17-8-6-7-16(12-17)13-21/h6-8,11-12H,3-5,9-10H2,1-2H3.
What are the key properties of 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile?
3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 71307843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).