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

C9H14N4O2 — CID 103263473

IUPAC(Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
SMILESC/C(=C/CNCCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O2/c1-8(9(14)15)2-3-10-4-6-13-7-5-11-12-13/h2,5,7,10H,3-4,6H2,1H3,(H,14,15)/b8-2-
InChIKeyYWRDLWVLUHRQAH-WAPJZHGLSA-N
MW210.24 g/mol
LogP-0.10
Rot. Bonds6

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

(Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid (PubChem CID 103263473) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
PubChem CID103263473
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name(Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
SMILESC/C(=C/CNCCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O2/c1-8(9(14)15)2-3-10-4-6-13-7-5-11-12-13/h2,5,7,10H,3-4,6H2,1H3,(H,14,15)/b8-2-
InChIKeyYWRDLWVLUHRQAH-WAPJZHGLSA-N
XLogP-0.10
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.10
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

(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid
CID 174741915
(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid
CID 14240957
(Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
CID 103262953
(E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
CID 103262964
(Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
CID 103262965
(Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
CID 103262973
2-[[3-(Triazol-1-yl)propylamino]methyl]prop-2-enoic acid
CID 103262977
(E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid
CID 103262982
methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
CID 103262988
(E)-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
CID 103263485
(Z)-3-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
CID 103263487
methyl (Z)-2-ethyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoate
CID 103263488

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid (CID 103263473) is (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid is C/C(=C/CNCCn1ccnn1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid?
The InChIKey is YWRDLWVLUHRQAH-WAPJZHGLSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-8(9(14)15)2-3-10-4-6-13-7-5-11-12-13/h2,5,7,10H,3-4,6H2,1H3,(H,14,15)/b8-2-.
What are the key properties of (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid?
(Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid has a molecular weight of 210.24 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103263473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).