5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one

C19H13N5O2S — CID 46303565

IUPAC5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(CSc1nnc2ccc3ccccc3n12)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H13N5O2S/c25-16(12-5-7-13-14(9-12)21-18(26)20-13)10-27-19-23-22-17-8-6-11-3-1-2-4-15(11)24(17)19/h1-9H,10H2,(H2,20,21,26)
InChIKeyYEFUVMYWJZHMHX-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.03
Rot. Bonds4

About 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one

5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 46303565) has the molecular formula C19H13N5O2S and a molecular weight of 375.41 g/mol. Its IUPAC name is 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID46303565
Molecular FormulaC19H13N5O2S
Molecular Weight375.41 g/mol
Exact Mass375.08
IUPAC Name5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(CSc1nnc2ccc3ccccc3n12)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H13N5O2S/c25-16(12-5-7-13-14(9-12)21-18(26)20-13)10-27-19-23-22-17-8-6-11-3-1-2-4-15(11)24(17)19/h1-9H,10H2,(H2,20,21,26)
InChIKeyYEFUVMYWJZHMHX-UHFFFAOYSA-N
XLogP3.03
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one (CID 46303565) is 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one is O=C(CSc1nnc2ccc3ccccc3n12)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YEFUVMYWJZHMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2S/c25-16(12-5-7-13-14(9-12)21-18(26)20-13)10-27-19-23-22-17-8-6-11-3-1-2-4-15(11)24(17)19/h1-9H,10H2,(H2,20,21,26).
What are the key properties of 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one?
5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 375.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 46303565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).