3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

C19H17F2N5 — CID 11325662

IUPAC3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)n[nH]1
InChIInChI=1S/C19H17F2N5/c1-10(2)7-17-22-19(26-24-17)12-4-6-16-13(8-12)18(25-23-16)11-3-5-14(20)15(21)9-11/h3-6,8-10H,7H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyVOBIHZNOUGYTFF-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.49
Rot. Bonds4

About 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 11325662) has the molecular formula C19H17F2N5 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID11325662
Molecular FormulaC19H17F2N5
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)n[nH]1
InChIInChI=1S/C19H17F2N5/c1-10(2)7-17-22-19(26-24-17)12-4-6-16-13(8-12)18(25-23-16)11-3-5-14(20)15(21)9-11/h3-6,8-10H,7H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyVOBIHZNOUGYTFF-UHFFFAOYSA-N
XLogP4.49
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (CID 11325662) is 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is CC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)n[nH]1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is VOBIHZNOUGYTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5/c1-10(2)7-17-22-19(26-24-17)12-4-6-16-13(8-12)18(25-23-16)11-3-5-14(20)15(21)9-11/h3-6,8-10H,7H2,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 353.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 11325662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).