3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide

C21H19ClF2N4O2 — CID 58244181

IUPAC3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2Cl)n1C1CC1
InChIInChI=1S/C21H19ClF2N4O2/c1-21(2,30-17-8-4-12(23)10-16(17)24)20-27-26-19(28(20)13-5-6-13)14-7-3-11(18(25)29)9-15(14)22/h3-4,7-10,13H,5-6H2,1-2H3,(H2,25,29)
InChIKeyVFZZAKDTAULXIU-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.62
Rot. Bonds6

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

3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 58244181) has the molecular formula C21H19ClF2N4O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
PubChem CID58244181
Molecular FormulaC21H19ClF2N4O2
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2Cl)n1C1CC1
InChIInChI=1S/C21H19ClF2N4O2/c1-21(2,30-17-8-4-12(23)10-16(17)24)20-27-26-19(28(20)13-5-6-13)14-7-3-11(18(25)29)9-15(14)22/h3-4,7-10,13H,5-6H2,1-2H3,(H2,25,29)
InChIKeyVFZZAKDTAULXIU-UHFFFAOYSA-N
XLogP4.62
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide 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 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide (CID 58244181) is 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide is CC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2Cl)n1C1CC1.
What is the InChIKey of 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is VFZZAKDTAULXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2/c1-21(2,30-17-8-4-12(23)10-16(17)24)20-27-26-19(28(20)13-5-6-13)14-7-3-11(18(25)29)9-15(14)22/h3-4,7-10,13H,5-6H2,1-2H3,(H2,25,29).
What are the key properties of 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide?
3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 432.86 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 58244181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).