4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid

C25H24N4O4S — CID 135609836

IUPAC4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid
SMILESCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccc(C(=O)O)cc3)nn21
InChIInChI=1S/C25H24N4O4S/c1-2-33-20-9-4-3-6-17(20)22-21-18(7-5-8-19(21)30)26-24-27-25(28-29(22)24)34-14-15-10-12-16(13-11-15)23(31)32/h3-4,6,9-13,22H,2,5,7-8,14H2,1H3,(H,31,32)(H,26,27,28)
InChIKeyOLYISTZGSZHYFV-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.69
Rot. Bonds7

About 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid

4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 135609836) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID135609836
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid
SMILESCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccc(C(=O)O)cc3)nn21
InChIInChI=1S/C25H24N4O4S/c1-2-33-20-9-4-3-6-17(20)22-21-18(7-5-8-19(21)30)26-24-27-25(28-29(22)24)34-14-15-10-12-16(13-11-15)23(31)32/h3-4,6,9-13,22H,2,5,7-8,14H2,1H3,(H,31,32)(H,26,27,28)
InChIKeyOLYISTZGSZHYFV-UHFFFAOYSA-N
XLogP4.69
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid (CID 135609836) is 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid is CCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccc(C(=O)O)cc3)nn21.
What is the InChIKey of 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is OLYISTZGSZHYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-2-33-20-9-4-3-6-17(20)22-21-18(7-5-8-19(21)30)26-24-27-25(28-29(22)24)34-14-15-10-12-16(13-11-15)23(31)32/h3-4,6,9-13,22H,2,5,7-8,14H2,1H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid?
4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 476.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(2-ethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135609836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).