2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid

C7H11N5O3 — CID 106283363

IUPAC2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
SMILESCC(NC(=O)NCC(=O)O)c1ncn[nH]1
InChIInChI=1S/C7H11N5O3/c1-4(6-9-3-10-12-6)11-7(15)8-2-5(13)14/h3-4H,2H2,1H3,(H,13,14)(H2,8,11,15)(H,9,10,12)
InChIKeyHXSKXAAYCANHRC-UHFFFAOYSA-N
MW213.20 g/mol
LogP-0.75
Rot. Bonds4

About 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid

2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid (PubChem CID 106283363) has the molecular formula C7H11N5O3 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
PubChem CID106283363
Molecular FormulaC7H11N5O3
Molecular Weight213.20 g/mol
Exact Mass213.09
IUPAC Name2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
SMILESCC(NC(=O)NCC(=O)O)c1ncn[nH]1
InChIInChI=1S/C7H11N5O3/c1-4(6-9-3-10-12-6)11-7(15)8-2-5(13)14/h3-4H,2H2,1H3,(H,13,14)(H2,8,11,15)(H,9,10,12)
InChIKeyHXSKXAAYCANHRC-UHFFFAOYSA-N
XLogP-0.75
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 114168133
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106283274
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 106283407

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid?
The IUPAC name of 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid (CID 106283363) is 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid is CC(NC(=O)NCC(=O)O)c1ncn[nH]1.
What is the InChIKey of 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid?
The InChIKey is HXSKXAAYCANHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3/c1-4(6-9-3-10-12-6)11-7(15)8-2-5(13)14/h3-4H,2H2,1H3,(H,13,14)(H2,8,11,15)(H,9,10,12).
What are the key properties of 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid?
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid has a molecular weight of 213.20 g/mol, XLogP of -0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid is sourced from PubChem (CID 106283363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).