4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid

C6H8N4O3 — CID 3608649

IUPAC4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
SMILESO=C(O)CCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C6H8N4O3/c11-4(1-2-5(12)13)9-6-7-3-8-10-6/h3H,1-2H2,(H,12,13)(H2,7,8,9,10,11)
InChIKeyHYGIAEWXVCXGAW-UHFFFAOYSA-N
MW184.16 g/mol
LogP-0.39
Rot. Bonds4

About 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid

4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid (PubChem CID 3608649) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
PubChem CID3608649
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
SMILESO=C(O)CCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C6H8N4O3/c11-4(1-2-5(12)13)9-6-7-3-8-10-6/h3H,1-2H2,(H,12,13)(H2,7,8,9,10,11)
InChIKeyHYGIAEWXVCXGAW-UHFFFAOYSA-N
XLogP-0.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid (CID 3608649) is 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid is O=C(O)CCC(=O)Nc1ncn[nH]1.
What is the InChIKey of 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The InChIKey is HYGIAEWXVCXGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3/c11-4(1-2-5(12)13)9-6-7-3-8-10-6/h3H,1-2H2,(H,12,13)(H2,7,8,9,10,11).
What are the key properties of 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid has a molecular weight of 184.16 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid is sourced from PubChem (CID 3608649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).