2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid

C12H19N5O4 — CID 115458644

IUPAC2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCCC2CCCO2)nn1
InChIInChI=1S/C12H19N5O4/c18-11(19)8-17-7-9(15-16-17)6-14-12(20)13-4-3-10-2-1-5-21-10/h7,10H,1-6,8H2,(H,18,19)(H2,13,14,20)
InChIKeyLNEGEFCVTFPRBX-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.27
Rot. Bonds7

About 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458644) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID115458644
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCCC2CCCO2)nn1
InChIInChI=1S/C12H19N5O4/c18-11(19)8-17-7-9(15-16-17)6-14-12(20)13-4-3-10-2-1-5-21-10/h7,10H,1-6,8H2,(H,18,19)(H2,13,14,20)
InChIKeyLNEGEFCVTFPRBX-UHFFFAOYSA-N
XLogP-0.27
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 113313868
2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458576
2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458715
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698833
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[[(2-ethylmorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458536
2-[4-(hydroxymethyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 62401850
2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458743
2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458718
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid (CID 115458644) is 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)NCCC2CCCO2)nn1.
What is the InChIKey of 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is LNEGEFCVTFPRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c18-11(19)8-17-7-9(15-16-17)6-14-12(20)13-4-3-10-2-1-5-21-10/h7,10H,1-6,8H2,(H,18,19)(H2,13,14,20).
What are the key properties of 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 297.31 g/mol, XLogP of -0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).