methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate

C13H10FN5O2S — CID 94962515

IUPACmethyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nc(-c3ccc(F)cc3)cs2)c1N
InChIInChI=1S/C13H10FN5O2S/c1-21-12(20)10-11(15)19(18-17-10)13-16-9(6-22-13)7-2-4-8(14)5-3-7/h2-6H,15H2,1H3
InChIKeyQSAGDIRJECUIAJ-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.90
Rot. Bonds3

About methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate

methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate (PubChem CID 94962515) has the molecular formula C13H10FN5O2S and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate
PubChem CID94962515
Molecular FormulaC13H10FN5O2S
Molecular Weight319.32 g/mol
Exact Mass319.05
IUPAC Namemethyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nc(-c3ccc(F)cc3)cs2)c1N
InChIInChI=1S/C13H10FN5O2S/c1-21-12(20)10-11(15)19(18-17-10)13-16-9(6-22-13)7-2-4-8(14)5-3-7/h2-6H,15H2,1H3
InChIKeyQSAGDIRJECUIAJ-UHFFFAOYSA-N
XLogP1.90
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-amine
CID 126850275
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide
CID 25281829
ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 4140110
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
4-(4-fluorophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-5-amine
CID 1472862
N-[3-(4-fluorophenyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-5-yl]formamide
CID 1490007
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)triazol-4-amine
CID 53034257
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate
CID 94276835
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 94068970

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate (CID 94962515) is methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate is COC(=O)c1nnn(-c2nc(-c3ccc(F)cc3)cs2)c1N.
What is the InChIKey of methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate?
The InChIKey is QSAGDIRJECUIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O2S/c1-21-12(20)10-11(15)19(18-17-10)13-16-9(6-22-13)7-2-4-8(14)5-3-7/h2-6H,15H2,1H3.
What are the key properties of methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate?
methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 94962515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).