ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate

C13H22N4O4 — CID 126666293

IUPACethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1ncn(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H22N4O4/c1-5-20-11(18)8-10-15-9-17(16-10)7-6-14-12(19)21-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,19)
InChIKeyPBGQRZIBPVRWBR-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.91
Rot. Bonds6

About ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate

ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate (PubChem CID 126666293) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate
PubChem CID126666293
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nameethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1ncn(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H22N4O4/c1-5-20-11(18)8-10-15-9-17(16-10)7-6-14-12(19)21-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,19)
InChIKeyPBGQRZIBPVRWBR-UHFFFAOYSA-N
XLogP0.91
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate
CID 56807056
tert-butyl N-{2-[3-(aminomethyl)-1H-1,2,4-triazol-1-yl]ethyl}carbamate
CID 177799649
Ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]acetate
CID 126666322
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
2-[4-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetic acid
CID 126666213
Ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate
CID 126666233
Ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate
CID 126666323
Methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate
CID 129052403
tert-butyl N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 129950330
Tert-butyl 3-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-1-carboxylate
CID 164925701
Tert-butyl 3-[2-(3-aminopropoxy)ethyl]-1,2,4-triazole-1-carboxylate
CID 164925898
Tert-butyl 3-[2-[3-(methylamino)propoxy]ethyl]-1,2,4-triazole-1-carboxylate
CID 164926267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate (CID 126666293) is ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1ncn(CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate?
The InChIKey is PBGQRZIBPVRWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-5-20-11(18)8-10-15-9-17(16-10)7-6-14-12(19)21-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,19).
What are the key properties of ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate?
ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate has a molecular weight of 298.34 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 126666293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).