2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid

C12H19N5O4 — CID 115458715

IUPAC2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCC2CCOCC2)nn1
InChIInChI=1S/C12H19N5O4/c18-11(19)8-17-7-10(15-16-17)6-14-12(20)13-5-9-1-3-21-4-2-9/h7,9H,1-6,8H2,(H,18,19)(H2,13,14,20)
InChIKeyYKVLSKHTUJMVCG-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.41
Rot. Bonds6

About 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115458715) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115458715
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCC2CCOCC2)nn1
InChIInChI=1S/C12H19N5O4/c18-11(19)8-17-7-10(15-16-17)6-14-12(20)13-5-9-1-3-21-4-2-9/h7,9H,1-6,8H2,(H,18,19)(H2,13,14,20)
InChIKeyYKVLSKHTUJMVCG-UHFFFAOYSA-N
XLogP-0.41
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458743
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458644
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458576
2-[4-[[(3-aminooxolane-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458213
2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 113313868
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[(2-bicyclo[2.2.1]heptanylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458744
2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458611
2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 106216398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid (CID 115458715) is 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)NCC2CCOCC2)nn1.
What is the InChIKey of 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is YKVLSKHTUJMVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c18-11(19)8-17-7-10(15-16-17)6-14-12(20)13-5-9-1-3-21-4-2-9/h7,9H,1-6,8H2,(H,18,19)(H2,13,14,20).
What are the key properties of 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 297.31 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).