methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate

C25H19N5O3S — CID 30603325

IUPACmethyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C25H19N5O3S/c1-33-24(32)17-11-13-18(14-12-17)26-21(31)15-34-25-28-27-23-20-10-6-5-9-19(20)22(29-30(23)25)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,26,31)
InChIKeyBTXDCEMRQREKLC-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.46
Rot. Bonds6

About methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 30603325) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID30603325
Molecular FormulaC25H19N5O3S
Molecular Weight469.53 g/mol
Exact Mass469.12
IUPAC Namemethyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C25H19N5O3S/c1-33-24(32)17-11-13-18(14-12-17)26-21(31)15-34-25-28-27-23-20-10-6-5-9-19(20)22(29-30(23)25)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,26,31)
InChIKeyBTXDCEMRQREKLC-UHFFFAOYSA-N
XLogP4.46
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetamide
CID 18576915
2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 30603452
methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
CID 705274
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 43936617
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2012499
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7878626
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1155436

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 30603325) is methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1.
What is the InChIKey of methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is BTXDCEMRQREKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3S/c1-33-24(32)17-11-13-18(14-12-17)26-21(31)15-34-25-28-27-23-20-10-6-5-9-19(20)22(29-30(23)25)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,26,31).
What are the key properties of methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 469.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 30603325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).