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

C20H19ClF2N4O2 — CID 44599136

IUPAC4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide
SMILESCCn1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H19ClF2N4O2/c1-4-27-18(12-7-5-11(6-8-12)17(24)28)25-26-19(27)20(2,3)29-16-14(22)9-13(21)10-15(16)23/h5-10H,4H2,1-3H3,(H2,24,28)
InChIKeyIZGUXNGNFWFYQZ-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.31
Rot. Bonds6

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

4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide (PubChem CID 44599136) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide
PubChem CID44599136
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide
SMILESCCn1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H19ClF2N4O2/c1-4-27-18(12-7-5-11(6-8-12)17(24)28)25-26-19(27)20(2,3)29-16-14(22)9-13(21)10-15(16)23/h5-10H,4H2,1-3H3,(H2,24,28)
InChIKeyIZGUXNGNFWFYQZ-UHFFFAOYSA-N
XLogP4.31
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide (CID 44599136) is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-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-ethyl-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide is CCn1c(-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-ethyl-1,2,4-triazol-3-yl]benzamide?
The InChIKey is IZGUXNGNFWFYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c1-4-27-18(12-7-5-11(6-8-12)17(24)28)25-26-19(27)20(2,3)29-16-14(22)9-13(21)10-15(16)23/h5-10H,4H2,1-3H3,(H2,24,28).
What are the key properties of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide?
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzamide has a molecular weight of 420.85 g/mol, XLogP of 4.31, 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-ethyl-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 44599136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).