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

C9H15N5O4 — CID 106283197

IUPAC2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCC(O)C(=O)O)c1ncn[nH]1
InChIInChI=1S/C9H15N5O4/c1-5(7-11-4-12-14-7)13-9(18)10-3-2-6(15)8(16)17/h4-6,15H,2-3H2,1H3,(H,16,17)(H2,10,13,18)(H,11,12,14)
InChIKeyPVEGOCQFXCNLFY-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.00
Rot. Bonds6

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

2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 106283197) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
PubChem CID106283197
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCC(O)C(=O)O)c1ncn[nH]1
InChIInChI=1S/C9H15N5O4/c1-5(7-11-4-12-14-7)13-9(18)10-3-2-6(15)8(16)17/h4-6,15H,2-3H2,1H3,(H,16,17)(H2,10,13,18)(H,11,12,14)
InChIKeyPVEGOCQFXCNLFY-UHFFFAOYSA-N
XLogP-1.00
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
2-hydroxy-4-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 107831797
(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-hydroxy-4-[1-(2H-tetrazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 107839418
(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 106283391
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283220

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (CID 106283197) is 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is CC(NC(=O)NCCC(O)C(=O)O)c1ncn[nH]1.
What is the InChIKey of 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is PVEGOCQFXCNLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c1-5(7-11-4-12-14-7)13-9(18)10-3-2-6(15)8(16)17/h4-6,15H,2-3H2,1H3,(H,16,17)(H2,10,13,18)(H,11,12,14).
What are the key properties of 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of -1.00, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106283197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).