ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate

C19H14N6O2S — CID 2816436

IUPACethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12
InChIInChI=1S/C19H14N6O2S/c1-2-27-18(26)15-16-22-17(11-7-3-6-10-14(11)25(16)24-23-15)28-19-20-12-8-4-5-9-13(12)21-19/h3-10H,2H2,1H3,(H,20,21)
InChIKeyGRINSWJZUSHGGA-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.48
Rot. Bonds4

About ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 2816436) has the molecular formula C19H14N6O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID2816436
Molecular FormulaC19H14N6O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Nameethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12
InChIInChI=1S/C19H14N6O2S/c1-2-27-18(26)15-16-22-17(11-7-3-6-10-14(11)25(16)24-23-15)28-19-20-12-8-4-5-9-13(12)21-19/h3-10H,2H2,1H3,(H,20,21)
InChIKeyGRINSWJZUSHGGA-UHFFFAOYSA-N
XLogP3.48
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate (CID 2816436) is ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12.
What is the InChIKey of ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is GRINSWJZUSHGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S/c1-2-27-18(26)15-16-22-17(11-7-3-6-10-14(11)25(16)24-23-15)28-19-20-12-8-4-5-9-13(12)21-19/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 2816436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).