2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid

C11H15N5O3 — CID 113413137

IUPAC2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCCn1ccnn1
InChIInChI=1S/C11H15N5O3/c1-2-6-15(9-10(17)18)11(19)12-4-3-7-16-8-5-13-14-16/h1,5,8H,3-4,6-7,9H2,(H,12,19)(H,17,18)
InChIKeyLTGRZPXKFJDWKM-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.60
Rot. Bonds7

About 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid

2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid (PubChem CID 113413137) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid
PubChem CID113413137
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCCn1ccnn1
InChIInChI=1S/C11H15N5O3/c1-2-6-15(9-10(17)18)11(19)12-4-3-7-16-8-5-13-14-16/h1,5,8H,3-4,6-7,9H2,(H,12,19)(H,17,18)
InChIKeyLTGRZPXKFJDWKM-UHFFFAOYSA-N
XLogP-0.60
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid
CID 63651478
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284295
2-[2-methylpropyl(3-pyrazol-1-ylpropylcarbamoyl)amino]acetic acid
CID 103995728
2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283538
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
17-(triazol-1-yl)heptadecanoic acid
CID 69480410
2-[1-[3-(triazol-1-yl)propylcarbamoyl]azetidin-3-yl]acetic acid
CID 113413120
2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 63646345
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide
CID 91829405

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid (CID 113413137) is 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid is C#CCN(CC(=O)O)C(=O)NCCCn1ccnn1.
What is the InChIKey of 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid?
The InChIKey is LTGRZPXKFJDWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-2-6-15(9-10(17)18)11(19)12-4-3-7-16-8-5-13-14-16/h1,5,8H,3-4,6-7,9H2,(H,12,19)(H,17,18).
What are the key properties of 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid?
2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid has a molecular weight of 265.27 g/mol, XLogP of -0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 113413137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).