3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid

C8H14N4O2 — CID 43524943

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
SMILESCc1nnc(CNCCC(=O)O)n1C
InChIInChI=1S/C8H14N4O2/c1-6-10-11-7(12(6)2)5-9-4-3-8(13)14/h9H,3-5H2,1-2H3,(H,13,14)
InChIKeyOVLOJPIGSAOJEQ-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.31
Rot. Bonds5

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid (PubChem CID 43524943) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
PubChem CID43524943
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
SMILESCc1nnc(CNCCC(=O)O)n1C
InChIInChI=1S/C8H14N4O2/c1-6-10-11-7(12(6)2)5-9-4-3-8(13)14/h9H,3-5H2,1-2H3,(H,13,14)
InChIKeyOVLOJPIGSAOJEQ-UHFFFAOYSA-N
XLogP-0.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
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 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid (CID 43524943) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid is Cc1nnc(CNCCC(=O)O)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The InChIKey is OVLOJPIGSAOJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-6-10-11-7(12(6)2)5-9-4-3-8(13)14/h9H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid has a molecular weight of 198.23 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 43524943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).