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

C21H20ClF2N5O — CID 58243575

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole
SMILESCCn1c(-c2ccc3n[nH]c(C)c3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C21H20ClF2N5O/c1-5-29-19(12-6-7-17-14(8-12)11(2)25-26-17)27-28-20(29)21(3,4)30-18-15(23)9-13(22)10-16(18)24/h6-10H,5H2,1-4H3,(H,25,26)
InChIKeyOMDMTYABAVMWCM-UHFFFAOYSA-N
MW431.87 g/mol
LogP5.40
Rot. Bonds5

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

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole (PubChem CID 58243575) has the molecular formula C21H20ClF2N5O and a molecular weight of 431.87 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole
PubChem CID58243575
Molecular FormulaC21H20ClF2N5O
Molecular Weight431.87 g/mol
Exact Mass431.13
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole
SMILESCCn1c(-c2ccc3n[nH]c(C)c3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C21H20ClF2N5O/c1-5-29-19(12-6-7-17-14(8-12)11(2)25-26-17)27-28-20(29)21(3,4)30-18-15(23)9-13(22)10-16(18)24/h6-10H,5H2,1-4H3,(H,25,26)
InChIKeyOMDMTYABAVMWCM-UHFFFAOYSA-N
XLogP5.40
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole?
The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole (CID 58243575) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole.
What is the SMILES notation for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole?
The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole is CCn1c(-c2ccc3n[nH]c(C)c3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole?
The InChIKey is OMDMTYABAVMWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O/c1-5-29-19(12-6-7-17-14(8-12)11(2)25-26-17)27-28-20(29)21(3,4)30-18-15(23)9-13(22)10-16(18)24/h6-10H,5H2,1-4H3,(H,25,26).
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole has a molecular weight of 431.87 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-methyl-2H-indazole is sourced from PubChem (CID 58243575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).