methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate

C9H11N5O3 — CID 139570422

IUPACmethyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(-c2nc(C(C)C)no2)n[nH]1
InChIInChI=1S/C9H11N5O3/c1-4(2)5-11-8(17-14-5)6-10-7(13-12-6)9(15)16-3/h4H,1-3H3,(H,10,12,13)
InChIKeyBBYYARJHAHYXGZ-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.76
Rot. Bonds3

About methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate

methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 139570422) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID139570422
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Namemethyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(-c2nc(C(C)C)no2)n[nH]1
InChIInChI=1S/C9H11N5O3/c1-4(2)5-11-8(17-14-5)6-10-7(13-12-6)9(15)16-3/h4H,1-3H3,(H,10,12,13)
InChIKeyBBYYARJHAHYXGZ-UHFFFAOYSA-N
XLogP0.76
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate (CID 139570422) is methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(-c2nc(C(C)C)no2)n[nH]1.
What is the InChIKey of methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is BBYYARJHAHYXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-4(2)5-11-8(17-14-5)6-10-7(13-12-6)9(15)16-3/h4H,1-3H3,(H,10,12,13).
What are the key properties of methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate?
methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 237.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 139570422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).