2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid

C10H15N5O3 — CID 113465860

IUPAC2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
SMILESC=CCCNC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C10H15N5O3/c1-2-3-4-11-10(18)12-5-8-6-15(14-13-8)7-9(16)17/h2,6H,1,3-5,7H2,(H,16,17)(H2,11,12,18)
InChIKeyXNUIJEFHLLUZBD-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.26
Rot. Bonds7

About 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 113465860) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID113465860
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
SMILESC=CCCNC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C10H15N5O3/c1-2-3-4-11-10(18)12-5-8-6-15(14-13-8)7-9(16)17/h2,6H,1,3-5,7H2,(H,16,17)(H2,11,12,18)
InChIKeyXNUIJEFHLLUZBD-UHFFFAOYSA-N
XLogP-0.26
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458576
2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458718
2-[4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458538
2-[4-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458673
2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458644
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458611
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid (CID 113465860) is 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid is C=CCCNC(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is XNUIJEFHLLUZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-2-3-4-11-10(18)12-5-8-6-15(14-13-8)7-9(16)17/h2,6H,1,3-5,7H2,(H,16,17)(H2,11,12,18).
What are the key properties of 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 253.26 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 113465860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).