(Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid

C11H18N4O2 — CID 103262973

IUPAC(Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
SMILESCC/C(=C/CNCCCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O2/c1-2-10(11(16)17)4-6-12-5-3-8-15-9-7-13-14-15/h4,7,9,12H,2-3,5-6,8H2,1H3,(H,16,17)/b10-4-
InChIKeyZWOOMKDMZSRGSF-WMZJFQQLSA-N
MW238.29 g/mol
LogP0.68
Rot. Bonds8

About (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid

(Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid (PubChem CID 103262973) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
PubChem CID103262973
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name(Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
SMILESCC/C(=C/CNCCCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O2/c1-2-10(11(16)17)4-6-12-5-3-8-15-9-7-13-14-15/h4,7,9,12H,2-3,5-6,8H2,1H3,(H,16,17)/b10-4-
InChIKeyZWOOMKDMZSRGSF-WMZJFQQLSA-N
XLogP0.68
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.68
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid (CID 103262973) is (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid is CC/C(=C/CNCCCn1ccnn1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The InChIKey is ZWOOMKDMZSRGSF-WMZJFQQLSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-2-10(11(16)17)4-6-12-5-3-8-15-9-7-13-14-15/h4,7,9,12H,2-3,5-6,8H2,1H3,(H,16,17)/b10-4-.
What are the key properties of (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
(Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid is sourced from PubChem (CID 103262973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).