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

C20H17Cl2F2N5O — CID 58243935

IUPAC3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole
SMILESCCn1c(-c2ccc3n[nH]c(Cl)c3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H17Cl2F2N5O/c1-4-29-18(10-5-6-15-12(7-10)17(22)26-25-15)27-28-19(29)20(2,3)30-16-13(23)8-11(21)9-14(16)24/h5-9H,4H2,1-3H3,(H,25,26)
InChIKeyJUCAOLNNYYLJGB-UHFFFAOYSA-N
MW452.29 g/mol
LogP5.74
Rot. Bonds5

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

3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole (PubChem CID 58243935) has the molecular formula C20H17Cl2F2N5O and a molecular weight of 452.29 g/mol. Its IUPAC name is 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole.

Molecular Properties

Compound Name3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole
PubChem CID58243935
Molecular FormulaC20H17Cl2F2N5O
Molecular Weight452.29 g/mol
Exact Mass451.08
IUPAC Name3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole
SMILESCCn1c(-c2ccc3n[nH]c(Cl)c3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H17Cl2F2N5O/c1-4-29-18(10-5-6-15-12(7-10)17(22)26-25-15)27-28-19(29)20(2,3)30-16-13(23)8-11(21)9-14(16)24/h5-9H,4H2,1-3H3,(H,25,26)
InChIKeyJUCAOLNNYYLJGB-UHFFFAOYSA-N
XLogP5.74
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.29
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole?
The IUPAC name of 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole (CID 58243935) is 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole.
What is the SMILES notation for 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole?
The canonical SMILES for 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole is CCn1c(-c2ccc3n[nH]c(Cl)c3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole?
The InChIKey is JUCAOLNNYYLJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F2N5O/c1-4-29-18(10-5-6-15-12(7-10)17(22)26-25-15)27-28-19(29)20(2,3)30-16-13(23)8-11(21)9-14(16)24/h5-9H,4H2,1-3H3,(H,25,26).
What are the key properties of 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole?
3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole has a molecular weight of 452.29 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2H-indazole is sourced from PubChem (CID 58243935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).