4-[[9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid

C25H24N4O5S — CID 135515086

IUPAC4-[[9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C(=O)O)cc4)nn32)cc1OC
InChIInChI=1S/C25H24N4O5S/c1-33-19-11-10-16(12-20(19)34-2)22-21-17(4-3-5-18(21)30)26-24-27-25(28-29(22)24)35-13-14-6-8-15(9-7-14)23(31)32/h6-12,22H,3-5,13H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyHGFTXAMXLPTBOW-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.31
Rot. Bonds7

About 4-[[9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid

4-[[9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 135515086) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-[[9-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID135515086
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name4-[[9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C(=O)O)cc4)nn32)cc1OC
InChIInChI=1S/C25H24N4O5S/c1-33-19-11-10-16(12-20(19)34-2)22-21-17(4-3-5-18(21)30)26-24-27-25(28-29(22)24)35-13-14-6-8-15(9-7-14)23(31)32/h6-12,22H,3-5,13H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyHGFTXAMXLPTBOW-UHFFFAOYSA-N
XLogP4.31
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[9-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid (CID 135515086) is 4-[[9-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid is COc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C(=O)O)cc4)nn32)cc1OC.
What is the InChIKey of 4-[[9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is HGFTXAMXLPTBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-33-19-11-10-16(12-20(19)34-2)22-21-17(4-3-5-18(21)30)26-24-27-25(28-29(22)24)35-13-14-6-8-15(9-7-14)23(31)32/h6-12,22H,3-5,13H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[[9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid?
4-[[9-(3,4-dimethoxyphenyl)-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 492.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(3,4-dimethoxyphenyl)-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 135515086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).