methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate

C10H14N6O3 — CID 672888

IUPACmethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1C(C)(C)C
InChIInChI=1S/C10H14N6O3/c1-10(2,3)6-5(9(17)18-4)12-15-16(6)8-7(11)13-19-14-8/h1-4H3,(H2,11,13)
InChIKeyQRHXGSWMZNLUNV-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.32
Rot. Bonds2

About methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate (PubChem CID 672888) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate
PubChem CID672888
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1C(C)(C)C
InChIInChI=1S/C10H14N6O3/c1-10(2,3)6-5(9(17)18-4)12-15-16(6)8-7(11)13-19-14-8/h1-4H3,(H2,11,13)
InChIKeyQRHXGSWMZNLUNV-UHFFFAOYSA-N
XLogP0.32
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-pyridin-4-yltriazole-4-carboxylate
CID 4778086
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
CID 685069
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
CID 17085459
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate
CID 17085449
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate
CID 17085444
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
CID 2242929
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)triazole-4-carboxamide
CID 1201476
2-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2-hydroxypropan-2-yl)triazol-4-yl]propan-2-ol
CID 1384051
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 2238137
ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate
CID 2237615
methyl 5-(2-hydroxypropan-2-yl)-1-methyltriazole-4-carboxylate
CID 83855064

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate (CID 672888) is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate is COC(=O)c1nnn(-c2nonc2N)c1C(C)(C)C.
What is the InChIKey of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate?
The InChIKey is QRHXGSWMZNLUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c1-10(2,3)6-5(9(17)18-4)12-15-16(6)8-7(11)13-19-14-8/h1-4H3,(H2,11,13).
What are the key properties of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate?
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate has a molecular weight of 266.26 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate is sourced from PubChem (CID 672888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).