5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile

C17H11F2N5 — CID 122479013

IUPAC5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc2c(c1)N(c1cc(F)ccc1F)CC2
InChIInChI=1S/C17H11F2N5/c18-12-3-4-13(19)16(8-12)24-6-5-10-1-2-11(7-15(10)24)17-14(9-20)21-23-22-17/h1-4,7-8H,5-6H2,(H,21,22,23)
InChIKeyPWODXONQRUNCOX-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.32
Rot. Bonds2

About 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile

5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile (PubChem CID 122479013) has the molecular formula C17H11F2N5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile
PubChem CID122479013
Molecular FormulaC17H11F2N5
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc2c(c1)N(c1cc(F)ccc1F)CC2
InChIInChI=1S/C17H11F2N5/c18-12-3-4-13(19)16(8-12)24-6-5-10-1-2-11(7-15(10)24)17-14(9-20)21-23-22-17/h1-4,7-8H,5-6H2,(H,21,22,23)
InChIKeyPWODXONQRUNCOX-UHFFFAOYSA-N
XLogP3.32
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile 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 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile (CID 122479013) is 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc2c(c1)N(c1cc(F)ccc1F)CC2.
What is the InChIKey of 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile?
The InChIKey is PWODXONQRUNCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5/c18-12-3-4-13(19)16(8-12)24-6-5-10-1-2-11(7-15(10)24)17-14(9-20)21-23-22-17/h1-4,7-8H,5-6H2,(H,21,22,23).
What are the key properties of 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile?
5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile has a molecular weight of 323.31 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-difluorophenyl)-2,3-dihydroindol-6-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).