(E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one

C22H30N6O7 — CID 18364970

IUPAC(E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one
SMILESCOc1cccnc1N1CCN(CCCCOc2cnn(C)c(=O)n2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N6O3.C4H4O4/c1-22-18(25)21-16(14-20-22)27-13-4-3-8-23-9-11-24(12-10-23)17-15(26-2)6-5-7-19-17;5-3(6)1-2-4(7)8/h5-7,14H,3-4,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJZNTZRXSWHKJKM-WLHGVMLRSA-N
MW490.52 g/mol
LogP0.27
Rot. Bonds10

About (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one

(E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one (PubChem CID 18364970) has the molecular formula C22H30N6O7 and a molecular weight of 490.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one
PubChem CID18364970
Molecular FormulaC22H30N6O7
Molecular Weight490.52 g/mol
Exact Mass490.22
IUPAC Name(E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one
SMILESCOc1cccnc1N1CCN(CCCCOc2cnn(C)c(=O)n2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N6O3.C4H4O4/c1-22-18(25)21-16(14-20-22)27-13-4-3-8-23-9-11-24(12-10-23)17-15(26-2)6-5-7-19-17;5-3(6)1-2-4(7)8/h5-7,14H,3-4,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJZNTZRXSWHKJKM-WLHGVMLRSA-N
XLogP0.27
TPSA160.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one?
The IUPAC name of (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one (CID 18364970) is (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one?
The canonical SMILES for (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one is COc1cccnc1N1CCN(CCCCOc2cnn(C)c(=O)n2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one?
The InChIKey is JZNTZRXSWHKJKM-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H26N6O3.C4H4O4/c1-22-18(25)21-16(14-20-22)27-13-4-3-8-23-9-11-24(12-10-23)17-15(26-2)6-5-7-19-17;5-3(6)1-2-4(7)8/h5-7,14H,3-4,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one?
(E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one has a molecular weight of 490.52 g/mol, XLogP of 0.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-2-methyl-1,2,4-triazin-3-one is sourced from PubChem (CID 18364970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).