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

C8H12N4O2 — CID 103248691

IUPAC(E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)c1nncn1C
InChIInChI=1S/C8H12N4O2/c1-6(9-4-3-7(13)14)8-11-10-5-12(8)2/h3-6,9H,1-2H3,(H,13,14)/b4-3+
InChIKeyLWMUCCHBQKSMCR-ONEGZZNKSA-N
MW196.21 g/mol
LogP0.06
Rot. Bonds4

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

(E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid (PubChem CID 103248691) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid
PubChem CID103248691
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name(E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)c1nncn1C
InChIInChI=1S/C8H12N4O2/c1-6(9-4-3-7(13)14)8-11-10-5-12(8)2/h3-6,9H,1-2H3,(H,13,14)/b4-3+
InChIKeyLWMUCCHBQKSMCR-ONEGZZNKSA-N
XLogP0.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 62119574
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 62118650
2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid
CID 82821196
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
2,2,2-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63374666
2-(aminomethyl)-3-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 55038246
2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598
N-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 62118292
2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azetidin-3-yl]acetic acid
CID 107142609
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid (CID 103248691) is (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid is CC(N/C=C/C(=O)O)c1nncn1C.
What is the InChIKey of (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid?
The InChIKey is LWMUCCHBQKSMCR-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-6(9-4-3-7(13)14)8-11-10-5-12(8)2/h3-6,9H,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid?
(E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 103248691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).