2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid

C12H21N5O4 — CID 115458712

IUPAC2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCCOCCN(CC)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H21N5O4/c1-3-16(5-6-21-4-2)12(20)13-7-10-8-17(15-14-10)9-11(18)19/h8H,3-7,9H2,1-2H3,(H,13,20)(H,18,19)
InChIKeyOQEJIJATJRCAAR-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.07
Rot. Bonds9

About 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458712) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID115458712
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCCOCCN(CC)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H21N5O4/c1-3-16(5-6-21-4-2)12(20)13-7-10-8-17(15-14-10)9-11(18)19/h8H,3-7,9H2,1-2H3,(H,13,20)(H,18,19)
InChIKeyOQEJIJATJRCAAR-UHFFFAOYSA-N
XLogP-0.07
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458591
2-[4-[[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458633
2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458658
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458538

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid (CID 115458712) is 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid is CCOCCN(CC)C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is OQEJIJATJRCAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-3-16(5-6-21-4-2)12(20)13-7-10-8-17(15-14-10)9-11(18)19/h8H,3-7,9H2,1-2H3,(H,13,20)(H,18,19).
What are the key properties of 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 299.33 g/mol, XLogP of -0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).