6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one

C9H6FN5O — CID 110491125

IUPAC6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)ccc2n1-c1ncn[nH]1
InChIInChI=1S/C9H6FN5O/c10-5-1-2-7-6(3-5)13-9(16)15(7)8-11-4-12-14-8/h1-4H,(H,13,16)(H,11,12,14)
InChIKeyJCNWNMPHFACDRL-UHFFFAOYSA-N
MW219.18 g/mol
LogP0.58
Rot. Bonds1

About 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one

6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one (PubChem CID 110491125) has the molecular formula C9H6FN5O and a molecular weight of 219.18 g/mol. Its IUPAC name is 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one
PubChem CID110491125
Molecular FormulaC9H6FN5O
Molecular Weight219.18 g/mol
Exact Mass219.06
IUPAC Name6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)ccc2n1-c1ncn[nH]1
InChIInChI=1S/C9H6FN5O/c10-5-1-2-7-6(3-5)13-9(16)15(7)8-11-4-12-14-8/h1-4H,(H,13,16)(H,11,12,14)
InChIKeyJCNWNMPHFACDRL-UHFFFAOYSA-N
XLogP0.58
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one?
The IUPAC name of 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one (CID 110491125) is 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(F)ccc2n1-c1ncn[nH]1.
What is the InChIKey of 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one?
The InChIKey is JCNWNMPHFACDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5O/c10-5-1-2-7-6(3-5)13-9(16)15(7)8-11-4-12-14-8/h1-4H,(H,13,16)(H,11,12,14).
What are the key properties of 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one?
6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one has a molecular weight of 219.18 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(1H-1,2,4-triazol-5-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110491125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).