1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole

C20H18F3N5O — CID 58243603

IUPAC1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole
SMILESCn1c(-c2nn(C)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H18F3N5O/c1-20(2,29-17-13(22)9-11(21)10-14(17)23)19-25-24-18(27(19)3)16-12-7-5-6-8-15(12)28(4)26-16/h5-10H,1-4H3
InChIKeyQATTUNCYYWTEOK-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.10
Rot. Bonds4

About 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole

1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole (PubChem CID 58243603) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole.

Molecular Properties

Compound Name1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole
PubChem CID58243603
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole
SMILESCn1c(-c2nn(C)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H18F3N5O/c1-20(2,29-17-13(22)9-11(21)10-14(17)23)19-25-24-18(27(19)3)16-12-7-5-6-8-15(12)28(4)26-16/h5-10H,1-4H3
InChIKeyQATTUNCYYWTEOK-UHFFFAOYSA-N
XLogP4.10
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole?
The IUPAC name of 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole (CID 58243603) is 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole.
What is the SMILES notation for 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole?
The canonical SMILES for 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole is Cn1c(-c2nn(C)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole?
The InChIKey is QATTUNCYYWTEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-20(2,29-17-13(22)9-11(21)10-14(17)23)19-25-24-18(27(19)3)16-12-7-5-6-8-15(12)28(4)26-16/h5-10H,1-4H3.
What are the key properties of 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole?
1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole has a molecular weight of 401.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indazole is sourced from PubChem (CID 58243603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).