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

C10H16N4O2 — CID 103257998

IUPAC2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESCC(=CCNCCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C10H16N4O2/c1-8(10(15)16)3-5-11-6-4-9-12-7-14(2)13-9/h3,7,11H,4-6H2,1-2H3,(H,15,16)
InChIKeyPMNNWCFDVOLHKB-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.02
Rot. Bonds6

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

2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (PubChem CID 103257998) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
PubChem CID103257998
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESCC(=CCNCCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C10H16N4O2/c1-8(10(15)16)3-5-11-6-4-9-12-7-14(2)13-9/h3,7,11H,4-6H2,1-2H3,(H,15,16)
InChIKeyPMNNWCFDVOLHKB-UHFFFAOYSA-N
XLogP-0.02
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
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-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
N,N-diethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 80682839
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]-2-sulfanylacetamide
CID 80686448
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403
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
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
N-cyclohexyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 80683107

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (CID 103257998) is 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is CC(=CCNCCc1ncn(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The InChIKey is PMNNWCFDVOLHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-8(10(15)16)3-5-11-6-4-9-12-7-14(2)13-9/h3,7,11H,4-6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103257998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).