1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid

C12H19N5O4 — CID 106405060

IUPAC1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid
SMILESC=CCCOCCNC(=O)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H19N5O4/c1-2-3-7-21-8-5-14-12(20)13-4-6-17-9-10(11(18)19)15-16-17/h2,9H,1,3-8H2,(H,18,19)(H2,13,14,20)
InChIKeyYNBXPENVUVJVOK-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.13
Rot. Bonds10

About 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid

1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 106405060) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid
PubChem CID106405060
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid
SMILESC=CCCOCCNC(=O)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H19N5O4/c1-2-3-7-21-8-5-14-12(20)13-4-6-17-9-10(11(18)19)15-16-17/h2,9H,1,3-8H2,(H,18,19)(H2,13,14,20)
InChIKeyYNBXPENVUVJVOK-UHFFFAOYSA-N
XLogP-0.13
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
5-[(2-but-3-enoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 106404852
1-[2-(piperidin-1-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
CID 83020136
1-[2-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]triazole-4-carboxylic acid
CID 114128422
1-[2-(2-methoxyethoxyamino)ethyl]triazole-4-carboxylic acid
CID 103261684
1-[2-[3-(2,2-difluoroethoxy)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 103206086
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
CID 103265893
1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 107500250
1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
CID 107500147
2-[[2-(2-but-3-enoxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 106404893
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid (CID 106405060) is 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid is C=CCCOCCNC(=O)NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is YNBXPENVUVJVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-2-3-7-21-8-5-14-12(20)13-4-6-17-9-10(11(18)19)15-16-17/h2,9H,1,3-8H2,(H,18,19)(H2,13,14,20).
What are the key properties of 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of -0.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-but-3-enoxyethylcarbamoylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 106405060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).