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

C20H21N5 — CID 71307823

IUPAC4-[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-c1ccc(C#N)cc1
InChIInChI=1S/C20H21N5/c1-14-12-18(20-23-22-19-6-4-3-5-11-24(19)20)15(2)25(14)17-9-7-16(13-21)8-10-17/h7-10,12H,3-6,11H2,1-2H3
InChIKeySWNHLEMLTLITMQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.95
Rot. Bonds2

About 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

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 (PubChem CID 71307823) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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 CID71307823
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name4-[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-c1ccc(C#N)cc1
InChIInChI=1S/C20H21N5/c1-14-12-18(20-23-22-19-6-4-3-5-11-24(19)20)15(2)25(14)17-9-7-16(13-21)8-10-17/h7-10,12H,3-6,11H2,1-2H3
InChIKeySWNHLEMLTLITMQ-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 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?
The InChIKey is SWNHLEMLTLITMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-14-12-18(20-23-22-19-6-4-3-5-11-24(19)20)15(2)25(14)17-9-7-16(13-21)8-10-17/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 71307823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).