4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole

C18H14FN5O2S — CID 22675228

IUPAC4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole
SMILESCn1c(-c2n[nH]nc2-c2ccc(F)cc2)cnc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14FN5O2S/c1-24-15(11-20-18(24)27(25,26)14-5-3-2-4-6-14)17-16(21-23-22-17)12-7-9-13(19)10-8-12/h2-11H,1H3,(H,21,22,23)
InChIKeyADZWQOLZPWBUKL-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.84
Rot. Bonds4

About 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole

4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole (PubChem CID 22675228) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole
PubChem CID22675228
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Name4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole
SMILESCn1c(-c2n[nH]nc2-c2ccc(F)cc2)cnc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14FN5O2S/c1-24-15(11-20-18(24)27(25,26)14-5-3-2-4-6-14)17-16(21-23-22-17)12-7-9-13(19)10-8-12/h2-11H,1H3,(H,21,22,23)
InChIKeyADZWQOLZPWBUKL-UHFFFAOYSA-N
XLogP2.84
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole?
The IUPAC name of 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole (CID 22675228) is 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole.
What is the SMILES notation for 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole?
The canonical SMILES for 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole is Cn1c(-c2n[nH]nc2-c2ccc(F)cc2)cnc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole?
The InChIKey is ADZWQOLZPWBUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c1-24-15(11-20-18(24)27(25,26)14-5-3-2-4-6-14)17-16(21-23-22-17)12-7-9-13(19)10-8-12/h2-11H,1H3,(H,21,22,23).
What are the key properties of 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole?
4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole has a molecular weight of 383.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)-3-methylimidazol-4-yl]-5-(4-fluorophenyl)-2H-triazole is sourced from PubChem (CID 22675228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).