4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile

C21H19F3N4O — CID 58243505

IUPAC4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile
SMILESCC(C)n1c(-c2ccc(C#N)cc2F)nnc1C(C)(C)Oc1ccc(F)cc1F
InChIInChI=1S/C21H19F3N4O/c1-12(2)28-19(15-7-5-13(11-25)9-16(15)23)26-27-20(28)21(3,4)29-18-8-6-14(22)10-17(18)24/h5-10,12H,1-4H3
InChIKeyCZCWARXTQKPTMZ-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.13
Rot. Bonds5

About 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile

4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile (PubChem CID 58243505) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile
PubChem CID58243505
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile
SMILESCC(C)n1c(-c2ccc(C#N)cc2F)nnc1C(C)(C)Oc1ccc(F)cc1F
InChIInChI=1S/C21H19F3N4O/c1-12(2)28-19(15-7-5-13(11-25)9-16(15)23)26-27-20(28)21(3,4)29-18-8-6-14(22)10-17(18)24/h5-10,12H,1-4H3
InChIKeyCZCWARXTQKPTMZ-UHFFFAOYSA-N
XLogP5.13
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile 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 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile (CID 58243505) is 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile is CC(C)n1c(-c2ccc(C#N)cc2F)nnc1C(C)(C)Oc1ccc(F)cc1F.
What is the InChIKey of 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile?
The InChIKey is CZCWARXTQKPTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-12(2)28-19(15-7-5-13(11-25)9-16(15)23)26-27-20(28)21(3,4)29-18-8-6-14(22)10-17(18)24/h5-10,12H,1-4H3.
What are the key properties of 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile?
4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile has a molecular weight of 400.40 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 58243505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).