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

C10H17N5O3 — CID 106283453

IUPAC2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-3-7(9(16)17)4-11-10(18)14-6(2)8-12-5-13-15-8/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15)
InChIKeyFWTYAGFPQLSFFL-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.28
Rot. Bonds6

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

2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 106283453) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID106283453
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-3-7(9(16)17)4-11-10(18)14-6(2)8-12-5-13-15-8/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15)
InChIKeyFWTYAGFPQLSFFL-UHFFFAOYSA-N
XLogP0.28
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197
3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 114168133
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
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 113387472
(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 106283391
(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283220
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106283274

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid (CID 106283453) is 2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NC(C)c1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is FWTYAGFPQLSFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-3-7(9(16)17)4-11-10(18)14-6(2)8-12-5-13-15-8/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15).
What are the key properties of 2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid?
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.28, 6 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]methyl]butanoic acid is sourced from PubChem (CID 106283453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).