3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

C20H20FN5 — CID 11268106

IUPAC3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)CCc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1
InChIInChI=1S/C20H20FN5/c1-12(2)3-10-18-22-20(26-24-18)14-6-9-17-16(11-14)19(25-23-17)13-4-7-15(21)8-5-13/h4-9,11-12H,3,10H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyXDBVKEAVRUNPNL-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.74
Rot. Bonds5

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

3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 11268106) has the molecular formula C20H20FN5 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID11268106
Molecular FormulaC20H20FN5
Molecular Weight349.41 g/mol
Exact Mass349.17
IUPAC Name3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)CCc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1
InChIInChI=1S/C20H20FN5/c1-12(2)3-10-18-22-20(26-24-18)14-6-9-17-16(11-14)19(25-23-17)13-4-7-15(21)8-5-13/h4-9,11-12H,3,10H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyXDBVKEAVRUNPNL-UHFFFAOYSA-N
XLogP4.74
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (CID 11268106) is 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is CC(C)CCc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is XDBVKEAVRUNPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5/c1-12(2)3-10-18-22-20(26-24-18)14-6-9-17-16(11-14)19(25-23-17)13-4-7-15(21)8-5-13/h4-9,11-12H,3,10H2,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 349.41 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 11268106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).