6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid

C9H14N4O4 — CID 83094560

IUPAC6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid
SMILESCOc1n[nH]c(NC(=O)CCCCC(=O)O)n1
InChIInChI=1S/C9H14N4O4/c1-17-9-11-8(12-13-9)10-6(14)4-2-3-5-7(15)16/h2-5H2,1H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyPELOHVIQTWBRLC-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.40
Rot. Bonds7

About 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid

6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid (PubChem CID 83094560) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid
PubChem CID83094560
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid
SMILESCOc1n[nH]c(NC(=O)CCCCC(=O)O)n1
InChIInChI=1S/C9H14N4O4/c1-17-9-11-8(12-13-9)10-6(14)4-2-3-5-7(15)16/h2-5H2,1H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyPELOHVIQTWBRLC-UHFFFAOYSA-N
XLogP0.40
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid (CID 83094560) is 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid is COc1n[nH]c(NC(=O)CCCCC(=O)O)n1.
What is the InChIKey of 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid?
The InChIKey is PELOHVIQTWBRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-17-9-11-8(12-13-9)10-6(14)4-2-3-5-7(15)16/h2-5H2,1H3,(H,15,16)(H2,10,11,12,13,14).
What are the key properties of 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid?
6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 83094560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).