4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid

C8H13N5O4 — CID 64525907

IUPAC4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(NCc1ncn[nH]1)NC(CCO)C(=O)O
InChIInChI=1S/C8H13N5O4/c14-2-1-5(7(15)16)12-8(17)9-3-6-10-4-11-13-6/h4-5,14H,1-3H2,(H,15,16)(H2,9,12,17)(H,10,11,13)
InChIKeyGHRZLIVAJQSDPS-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.56
Rot. Bonds6

About 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid

4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 64525907) has the molecular formula C8H13N5O4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID64525907
Molecular FormulaC8H13N5O4
Molecular Weight243.22 g/mol
Exact Mass243.10
IUPAC Name4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(NCc1ncn[nH]1)NC(CCO)C(=O)O
InChIInChI=1S/C8H13N5O4/c14-2-1-5(7(15)16)12-8(17)9-3-6-10-4-11-13-6/h4-5,14H,1-3H2,(H,15,16)(H2,9,12,17)(H,10,11,13)
InChIKeyGHRZLIVAJQSDPS-UHFFFAOYSA-N
XLogP-1.56
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828062
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 64525497
(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 113353242
4-hydroxy-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982041
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 61229882
(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828209
(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64525694
(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
CID 107316081
(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114126255
4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64530595

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid (CID 64525907) is 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid is O=C(NCc1ncn[nH]1)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is GHRZLIVAJQSDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O4/c14-2-1-5(7(15)16)12-8(17)9-3-6-10-4-11-13-6/h4-5,14H,1-3H2,(H,15,16)(H2,9,12,17)(H,10,11,13).
What are the key properties of 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid?
4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 243.22 g/mol, XLogP of -1.56, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 64525907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).