methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate

C11H11N7O3 — CID 103115309

IUPACmethyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ncon2)c1-c1cnn(C)c1
InChIInChI=1S/C11H11N7O3/c1-17-4-7(3-13-17)10-9(11(19)20-2)14-16-18(10)5-8-12-6-21-15-8/h3-4,6H,5H2,1-2H3
InChIKeyGAYLORFKPBXEQH-UHFFFAOYSA-N
MW289.26 g/mol
LogP-0.10
Rot. Bonds4

About methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate

methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate (PubChem CID 103115309) has the molecular formula C11H11N7O3 and a molecular weight of 289.26 g/mol. Its IUPAC name is methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate
PubChem CID103115309
Molecular FormulaC11H11N7O3
Molecular Weight289.26 g/mol
Exact Mass289.09
IUPAC Namemethyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ncon2)c1-c1cnn(C)c1
InChIInChI=1S/C11H11N7O3/c1-17-4-7(3-13-17)10-9(11(19)20-2)14-16-18(10)5-8-12-6-21-15-8/h3-4,6H,5H2,1-2H3
InChIKeyGAYLORFKPBXEQH-UHFFFAOYSA-N
XLogP-0.10
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115242
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280
methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate
CID 103115286
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
ethyl 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103106248
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115318

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate (CID 103115309) is methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate is COC(=O)c1nnn(Cc2ncon2)c1-c1cnn(C)c1.
What is the InChIKey of methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate?
The InChIKey is GAYLORFKPBXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O3/c1-17-4-7(3-13-17)10-9(11(19)20-2)14-16-18(10)5-8-12-6-21-15-8/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate?
methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate has a molecular weight of 289.26 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103115309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).