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

C9H14N4O2 — CID 103262964

IUPAC(E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCn1ccnn1
InChIInChI=1S/C9H14N4O2/c14-9(15)3-1-4-10-5-2-7-13-8-6-11-12-13/h1,3,6,8,10H,2,4-5,7H2,(H,14,15)/b3-1+
InChIKeyJYENVQOZYZZVGF-HNQUOIGGSA-N
MW210.24 g/mol
LogP-0.10
Rot. Bonds7

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

(E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid (PubChem CID 103262964) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
PubChem CID103262964
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name(E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCn1ccnn1
InChIInChI=1S/C9H14N4O2/c14-9(15)3-1-4-10-5-2-7-13-8-6-11-12-13/h1,3,6,8,10H,2,4-5,7H2,(H,14,15)/b3-1+
InChIKeyJYENVQOZYZZVGF-HNQUOIGGSA-N
XLogP-0.10
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
CID 70922911
4-[[1-(2-Fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
CID 70922914
(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
(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
(Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
CID 103263473
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid (CID 103262964) is (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid is O=C(O)/C=C/CNCCCn1ccnn1.
What is the InChIKey of (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The InChIKey is JYENVQOZYZZVGF-HNQUOIGGSA-N. The full InChI is InChI=1S/C9H14N4O2/c14-9(15)3-1-4-10-5-2-7-13-8-6-11-12-13/h1,3,6,8,10H,2,4-5,7H2,(H,14,15)/b3-1+.
What are the key properties of (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
(E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid has a molecular weight of 210.24 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid is sourced from PubChem (CID 103262964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).