(E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine

C15H25N5O4 — CID 121361379

IUPAC(E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine
SMILESNCC1CCN(CCCn2ccnn2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H21N5.C4H4O4/c12-10-11-2-7-15(8-3-11)5-1-6-16-9-4-13-14-16;5-3(6)1-2-4(7)8/h4,9,11H,1-3,5-8,10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYFGZSMJUJOTZKP-WLHGVMLRSA-N
MW339.40 g/mol
LogP0.05
Rot. Bonds7

About (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine

(E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine (PubChem CID 121361379) has the molecular formula C15H25N5O4 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine
PubChem CID121361379
Molecular FormulaC15H25N5O4
Molecular Weight339.40 g/mol
Exact Mass339.19
IUPAC Name(E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine
SMILESNCC1CCN(CCCn2ccnn2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H21N5.C4H4O4/c12-10-11-2-7-15(8-3-11)5-1-6-16-9-4-13-14-16;5-3(6)1-2-4(7)8/h4,9,11H,1-3,5-8,10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYFGZSMJUJOTZKP-WLHGVMLRSA-N
XLogP0.05
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine?
The IUPAC name of (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine (CID 121361379) is (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine is NCC1CCN(CCCn2ccnn2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine?
The InChIKey is YFGZSMJUJOTZKP-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H21N5.C4H4O4/c12-10-11-2-7-15(8-3-11)5-1-6-16-9-4-13-14-16;5-3(6)1-2-4(7)8/h4,9,11H,1-3,5-8,10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine?
(E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine has a molecular weight of 339.40 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 121361379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).