1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid

C13H22N4O5 — CID 103120436

IUPAC1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
SMILESCCOCCn1nnc(C(=O)O)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O5/c1-5-21-7-6-17-9(10(11(18)19)15-16-17)8-14-12(20)22-13(2,3)4/h5-8H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyIPLAJXZKOBDHJF-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.04
Rot. Bonds7

About 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid

1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid (PubChem CID 103120436) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
PubChem CID103120436
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
SMILESCCOCCn1nnc(C(=O)O)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O5/c1-5-21-7-6-17-9(10(11(18)19)15-16-17)8-14-12(20)22-13(2,3)4/h5-8H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyIPLAJXZKOBDHJF-UHFFFAOYSA-N
XLogP1.04
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120521
ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103121149
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-pentan-3-yltriazole-4-carboxylic acid
CID 103117274
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid
CID 107137423
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
CID 106456374
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid
CID 103117286
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
tert-butyl N-[(2-methyltetrazol-5-yl)methyl]carbamate
CID 45092164
tert-butyl N-[[4-[(2-ethoxyethylamino)methyl]phenyl]methyl]carbamate
CID 143202067

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid (CID 103120436) is 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid is CCOCCn1nnc(C(=O)O)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The InChIKey is IPLAJXZKOBDHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-5-21-7-6-17-9(10(11(18)19)15-16-17)8-14-12(20)22-13(2,3)4/h5-8H2,1-4H3,(H,14,20)(H,18,19).
What are the key properties of 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103120436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).