3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid

C8H14N4O2 — CID 80682574

IUPAC3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
SMILESCn1cnc(CCNCCC(=O)O)n1
InChIInChI=1S/C8H14N4O2/c1-12-6-10-7(11-12)2-4-9-5-3-8(13)14/h6,9H,2-5H2,1H3,(H,13,14)
InChIKeyFNUDFYHTXRXICC-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.58
Rot. Bonds6

About 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid

3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid (PubChem CID 80682574) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
PubChem CID80682574
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
SMILESCn1cnc(CCNCCC(=O)O)n1
InChIInChI=1S/C8H14N4O2/c1-12-6-10-7(11-12)2-4-9-5-3-8(13)14/h6,9H,2-5H2,1H3,(H,13,14)
InChIKeyFNUDFYHTXRXICC-UHFFFAOYSA-N
XLogP-0.58
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.58
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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Related Compounds

3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 80689159
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
CID 80688771
2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
CID 103257998
N,N-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 80683221
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 80683038
N,N-diethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 80682839
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103258003
4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 82012877
3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
CID 103258027
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine
CID 104807269

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid (CID 80682574) is 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid is Cn1cnc(CCNCCC(=O)O)n1.
What is the InChIKey of 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid?
The InChIKey is FNUDFYHTXRXICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-12-6-10-7(11-12)2-4-9-5-3-8(13)14/h6,9H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid?
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid has a molecular weight of 198.23 g/mol, XLogP of -0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid is sourced from PubChem (CID 80682574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).