methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate

C15H13N5O3S — CID 110385486

IUPACmethyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nn3c(C4CC4)nnc3s2)cc1
InChIInChI=1S/C15H13N5O3S/c1-23-14(22)9-4-6-10(7-5-9)16-12(21)13-19-20-11(8-2-3-8)17-18-15(20)24-13/h4-8H,2-3H2,1H3,(H,16,21)
InChIKeyZLBRVEUNNLHSOX-UHFFFAOYSA-N
MW343.37 g/mol
LogP2.10
Rot. Bonds4

About methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate

methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate (PubChem CID 110385486) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate
PubChem CID110385486
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Namemethyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nn3c(C4CC4)nnc3s2)cc1
InChIInChI=1S/C15H13N5O3S/c1-23-14(22)9-4-6-10(7-5-9)16-12(21)13-19-20-11(8-2-3-8)17-18-15(20)24-13/h4-8H,2-3H2,1H3,(H,16,21)
InChIKeyZLBRVEUNNLHSOX-UHFFFAOYSA-N
XLogP2.10
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate with MolForge

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Related Compounds

3-cyclopropyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385427
methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate
CID 110385107
3-cyclopropyl-N-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385365
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 110385926
3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385380
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
1-(4-chlorophenyl)-3-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea
CID 110401385
N-(4-bromophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385267
methyl 4-(pyridine-4-carbonylamino)benzoate;hydrochloride
CID 110756565
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691
N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385330

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate (CID 110385486) is methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2nn3c(C4CC4)nnc3s2)cc1.
What is the InChIKey of methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate?
The InChIKey is ZLBRVEUNNLHSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-23-14(22)9-4-6-10(7-5-9)16-12(21)13-19-20-11(8-2-3-8)17-18-15(20)24-13/h4-8H,2-3H2,1H3,(H,16,21).
What are the key properties of methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate?
methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate has a molecular weight of 343.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate is sourced from PubChem (CID 110385486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).