5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole

C20H22ClF2N5O — CID 58243669

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCCn1c(C2CCc3[nH]ncc3C2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H22ClF2N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h8-11H,4-7H2,1-3H3,(H,24,25)
InChIKeyMABVGJUPYVZRQI-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.54
Rot. Bonds5

About 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 58243669) has the molecular formula C20H22ClF2N5O and a molecular weight of 421.88 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]-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
PubChem CID58243669
Molecular FormulaC20H22ClF2N5O
Molecular Weight421.88 g/mol
Exact Mass421.15
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCCn1c(C2CCc3[nH]ncc3C2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C20H22ClF2N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h8-11H,4-7H2,1-3H3,(H,24,25)
InChIKeyMABVGJUPYVZRQI-UHFFFAOYSA-N
XLogP4.54
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.54
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]-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole (CID 58243669) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-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]-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole is CCn1c(C2CCc3[nH]ncc3C2)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]-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is MABVGJUPYVZRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5O/c1-4-28-18(11-5-6-16-12(7-11)10-24-25-16)26-27-19(28)20(2,3)29-17-14(22)8-13(21)9-15(17)23/h8-11H,4-7H2,1-3H3,(H,24,25).
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]-4,5,6,7-tetrahydro-1H-indazole?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 421.88 g/mol, XLogP of 4.54, 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]-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 58243669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).