methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate

C14H12N4O2S — CID 114352686

IUPACmethyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nn3c(-c4ccccc4)nnc3s2)CC1
InChIInChI=1S/C14H12N4O2S/c1-20-12(19)14(7-8-14)11-17-18-10(15-16-13(18)21-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyXXWSLXOREBQBGR-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.06
Rot. Bonds3

About methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate

methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate (PubChem CID 114352686) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate
PubChem CID114352686
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Namemethyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nn3c(-c4ccccc4)nnc3s2)CC1
InChIInChI=1S/C14H12N4O2S/c1-20-12(19)14(7-8-14)11-17-18-10(15-16-13(18)21-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyXXWSLXOREBQBGR-UHFFFAOYSA-N
XLogP2.06
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
CID 114352689
6-(1-methylpyrazol-4-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51052963
methyl 1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropane-1-carboxylate
CID 116989438
2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid
CID 82047774
[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol
CID 166340264
(2S)-2-phenyl-N-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butanamide
CID 51607018
N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
CID 114353256
5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
CID 114352690
N-ethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114356358
2-methyl-N-[2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]propan-2-amine
CID 114353197
3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841813
2-(3-methylphenoxy)-N-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetamide
CID 22517920

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate (CID 114352686) is methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2nn3c(-c4ccccc4)nnc3s2)CC1.
What is the InChIKey of methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate?
The InChIKey is XXWSLXOREBQBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-12(19)14(7-8-14)11-17-18-10(15-16-13(18)21-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate?
methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 114352686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).