ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate

C9H11N5O3 — CID 46949174

IUPACethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2cnc(N)n2)on1
InChIInChI=1S/C9H11N5O3/c1-2-16-8(15)7-3-6(17-13-7)4-14-5-11-9(10)12-14/h3,5H,2,4H2,1H3,(H2,10,12)
InChIKeySXKOVRJCFRCBMP-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.07
Rot. Bonds4

About ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate

ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate (PubChem CID 46949174) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
PubChem CID46949174
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Nameethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2cnc(N)n2)on1
InChIInChI=1S/C9H11N5O3/c1-2-16-8(15)7-3-6(17-13-7)4-14-5-11-9(10)12-14/h3,5H,2,4H2,1H3,(H2,10,12)
InChIKeySXKOVRJCFRCBMP-UHFFFAOYSA-N
XLogP0.07
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
CID 46949818
5-(1,2,4-Triazol-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397267
5-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397331
5-[(3-Nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397447
5-[(3-Cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 62950672
5-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 65701123
Methyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925161
Methyl 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 81666861
5-[(3-Methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 81667570
5-[(5-Bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 103098307
5-[[(4-Methyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103248649
5-[[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103248690

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate (CID 46949174) is ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(Cn2cnc(N)n2)on1.
What is the InChIKey of ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate?
The InChIKey is SXKOVRJCFRCBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-2-16-8(15)7-3-6(17-13-7)4-14-5-11-9(10)12-14/h3,5H,2,4H2,1H3,(H2,10,12).
What are the key properties of ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate has a molecular weight of 237.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 46949174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).