ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate

C22H20N6O3S — CID 46380063

IUPACethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(Sc3cc(C)nc4ncnn34)cc2)cc1
InChIInChI=1S/C22H20N6O3S/c1-3-31-20(29)15-4-6-16(7-5-15)26-22(30)27-17-8-10-18(11-9-17)32-19-12-14(2)25-21-23-13-24-28(19)21/h4-13H,3H2,1-2H3,(H2,26,27,30)
InChIKeyBBEDENUDEFHVTN-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.40
Rot. Bonds6

About ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate

ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate (PubChem CID 46380063) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate
PubChem CID46380063
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Nameethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(Sc3cc(C)nc4ncnn34)cc2)cc1
InChIInChI=1S/C22H20N6O3S/c1-3-31-20(29)15-4-6-16(7-5-15)26-22(30)27-17-8-10-18(11-9-17)32-19-12-14(2)25-21-23-13-24-28(19)21/h4-13H,3H2,1-2H3,(H2,26,27,30)
InChIKeyBBEDENUDEFHVTN-UHFFFAOYSA-N
XLogP4.40
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

N-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]acetamide
CID 18191303
1-(3-fluorophenyl)-3-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
CID 50823221
ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 59014091
1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
CID 50823289
1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
CID 46380096
2-ethoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46379996
1-(4-bromo-3-methylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
CID 46380108
ethyl 4-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818151
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46249747
4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46320785

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate (CID 46380063) is ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(Sc3cc(C)nc4ncnn34)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate?
The InChIKey is BBEDENUDEFHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-3-31-20(29)15-4-6-16(7-5-15)26-22(30)27-17-8-10-18(11-9-17)32-19-12-14(2)25-21-23-13-24-28(19)21/h4-13H,3H2,1-2H3,(H2,26,27,30).
What are the key properties of ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate has a molecular weight of 448.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46380063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).