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

C19H16FN5 — CID 21092504

IUPAC3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESC=C(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1
InChIInChI=1S/C19H16FN5/c1-11(2)9-17-21-19(25-23-17)13-5-8-16-15(10-13)18(24-22-16)12-3-6-14(20)7-4-12/h3-8,10H,1,9H2,2H3,(H,22,24)(H,21,23,25)
InChIKeyWXBLUJLIOVWLTN-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.27
Rot. Bonds4

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

3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 21092504) has the molecular formula C19H16FN5 and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID21092504
Molecular FormulaC19H16FN5
Molecular Weight333.37 g/mol
Exact Mass333.14
IUPAC Name3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESC=C(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1
InChIInChI=1S/C19H16FN5/c1-11(2)9-17-21-19(25-23-17)13-5-8-16-15(10-13)18(24-22-16)12-3-6-14(20)7-4-12/h3-8,10H,1,9H2,2H3,(H,22,24)(H,21,23,25)
InChIKeyWXBLUJLIOVWLTN-UHFFFAOYSA-N
XLogP4.27
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (CID 21092504) is 3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is C=C(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is WXBLUJLIOVWLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5/c1-11(2)9-17-21-19(25-23-17)13-5-8-16-15(10-13)18(24-22-16)12-3-6-14(20)7-4-12/h3-8,10H,1,9H2,2H3,(H,22,24)(H,21,23,25).
What are the key properties of 3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 333.37 g/mol, XLogP of 4.27, 4 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-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 21092504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).