3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one

C17H14ClN5O — CID 56723522

IUPAC3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1Cl
InChIInChI=1S/C17H14ClN5O/c18-11-5-1-4-8-14(11)23-16(21-22-17(23)24)10-9-15-19-12-6-2-3-7-13(12)20-15/h1-8H,9-10H2,(H,19,20)(H,22,24)
InChIKeyGYUCCZVGXURWHS-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.88
Rot. Bonds4

About 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one

3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 56723522) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID56723522
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1Cl
InChIInChI=1S/C17H14ClN5O/c18-11-5-1-4-8-14(11)23-16(21-22-17(23)24)10-9-15-19-12-6-2-3-7-13(12)20-15/h1-8H,9-10H2,(H,19,20)(H,22,24)
InChIKeyGYUCCZVGXURWHS-UHFFFAOYSA-N
XLogP2.88
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one (CID 56723522) is 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1Cl.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GYUCCZVGXURWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-11-5-1-4-8-14(11)23-16(21-22-17(23)24)10-9-15-19-12-6-2-3-7-13(12)20-15/h1-8H,9-10H2,(H,19,20)(H,22,24).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one?
3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 339.79 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56723522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).