methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate

C11H17N7O3 — CID 685069

IUPACmethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
SMILESCCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N
InChIInChI=1S/C11H17N7O3/c1-4-17(5-2)6-7-8(11(19)20-3)13-16-18(7)10-9(12)14-21-15-10/h4-6H2,1-3H3,(H2,12,14)
InChIKeyQSEDTBNFQLWZSQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.14
Rot. Bonds6

About methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate (PubChem CID 685069) has the molecular formula C11H17N7O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
PubChem CID685069
Molecular FormulaC11H17N7O3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
SMILESCCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N
InChIInChI=1S/C11H17N7O3/c1-4-17(5-2)6-7-8(11(19)20-3)13-16-18(7)10-9(12)14-21-15-10/h4-6H2,1-3H3,(H2,12,14)
InChIKeyQSEDTBNFQLWZSQ-UHFFFAOYSA-N
XLogP-0.14
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid
CID 82213880
ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 2238137
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-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
CID 2242929
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate
CID 672888
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 3466666
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)triazole-4-carboxamide
CID 1201476
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide
CID 82213876
ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate
CID 2237615
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-(diethylaminomethyl)triazole-4-carboxamide
CID 4989825
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 136905077
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 6263701

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate (CID 685069) is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate is CCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N.
What is the InChIKey of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate?
The InChIKey is QSEDTBNFQLWZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O3/c1-4-17(5-2)6-7-8(11(19)20-3)13-16-18(7)10-9(12)14-21-15-10/h4-6H2,1-3H3,(H2,12,14).
What are the key properties of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate?
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate is sourced from PubChem (CID 685069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).