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

C9H15N5O4 — CID 64530002

IUPAC3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H15N5O4/c1-5(15)7(8(16)17)13-9(18)10-3-2-6-11-4-12-14-6/h4-5,7,15H,2-3H2,1H3,(H,16,17)(H2,10,13,18)(H,11,12,14)
InChIKeyLMPQUYVLTDMOFH-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.52
Rot. Bonds6

About 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 64530002) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
PubChem CID64530002
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H15N5O4/c1-5(15)7(8(16)17)13-9(18)10-3-2-6-11-4-12-14-6/h4-5,7,15H,2-3H2,1H3,(H,16,17)(H2,10,13,18)(H,11,12,14)
InChIKeyLMPQUYVLTDMOFH-UHFFFAOYSA-N
XLogP-1.52
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 ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64525694
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 114184521
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid
CID 64547817

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (CID 64530002) is 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is CC(O)C(NC(=O)NCCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is LMPQUYVLTDMOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c1-5(15)7(8(16)17)13-9(18)10-3-2-6-11-4-12-14-6/h4-5,7,15H,2-3H2,1H3,(H,16,17)(H2,10,13,18)(H,11,12,14).
What are the key properties of 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of -1.52, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64530002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).