methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate

C18H15N5O3S — CID 59339014

IUPACmethyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)cc1
InChIInChI=1S/C18H15N5O3S/c1-26-16(25)12-4-6-13(7-5-12)19-17-22-23-15(20-21-18(23)27-17)10-11-2-8-14(24)9-3-11/h2-9,24H,10H2,1H3,(H,19,22)
InChIKeyLNIIPJCKDDIVLW-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate

methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate (PubChem CID 59339014) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate
PubChem CID59339014
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Namemethyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)cc1
InChIInChI=1S/C18H15N5O3S/c1-26-16(25)12-4-6-13(7-5-12)19-17-22-23-15(20-21-18(23)27-17)10-11-2-8-14(24)9-3-11/h2-9,24H,10H2,1H3,(H,19,22)
InChIKeyLNIIPJCKDDIVLW-UHFFFAOYSA-N
XLogP3.01
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate (CID 59339014) is methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate is COC(=O)c1ccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)cc1.
What is the InChIKey of methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate?
The InChIKey is LNIIPJCKDDIVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-26-16(25)12-4-6-13(7-5-12)19-17-22-23-15(20-21-18(23)27-17)10-11-2-8-14(24)9-3-11/h2-9,24H,10H2,1H3,(H,19,22).
What are the key properties of methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate?
methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate has a molecular weight of 381.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]amino]benzoate is sourced from PubChem (CID 59339014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).