4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide

C21H21ClF2N4O2 — CID 44599137

IUPAC4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C21H21ClF2N4O2/c1-11(2)28-19(13-7-5-12(6-8-13)18(25)29)26-27-20(28)21(3,4)30-17-15(23)9-14(22)10-16(17)24/h5-11H,1-4H3,(H2,25,29)
InChIKeyDPKIGCZKRGLTDA-UHFFFAOYSA-N
MW434.87 g/mol
LogP4.87
Rot. Bonds6

About 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide

4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide (PubChem CID 44599137) has the molecular formula C21H21ClF2N4O2 and a molecular weight of 434.87 g/mol. Its IUPAC name is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide
PubChem CID44599137
Molecular FormulaC21H21ClF2N4O2
Molecular Weight434.87 g/mol
Exact Mass434.13
IUPAC Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C21H21ClF2N4O2/c1-11(2)28-19(13-7-5-12(6-8-13)18(25)29)26-27-20(28)21(3,4)30-17-15(23)9-14(22)10-16(17)24/h5-11H,1-4H3,(H2,25,29)
InChIKeyDPKIGCZKRGLTDA-UHFFFAOYSA-N
XLogP4.87
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Clofutriben
CID 44598960
4-[4-Cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
CID 44598956
4-[4-Propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 44599133
4-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide
CID 44599136
3-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 56941835
3-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 56941836
3-Fluoro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 56941971
3-Fluoro-4-[4-propan-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 56941973
3-Chloro-4-[4-cyclopropyl-5-[2-(2,4-difluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244181
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methoxy]benzamide
CID 121586328
5-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-6-fluoro-2,3-dihydroisoindol-1-one
CID 44598955
4-[4-Ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-fluorobenzamide
CID 44598957

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide (CID 44599137) is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide is CC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide?
The InChIKey is DPKIGCZKRGLTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2/c1-11(2)28-19(13-7-5-12(6-8-13)18(25)29)26-27-20(28)21(3,4)30-17-15(23)9-14(22)10-16(17)24/h5-11H,1-4H3,(H2,25,29).
What are the key properties of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide?
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide has a molecular weight of 434.87 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 44599137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).