3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C18H25N6O3+ — CID 135784883

IUPAC3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C(C)=N\Nc2nnc(C)c(=O)[nH]2)cc1C[NH+]1CCOCC1
InChIInChI=1S/C18H24N6O3/c1-12(20-22-18-19-17(25)13(2)21-23-18)14-4-5-16(26-3)15(10-14)11-24-6-8-27-9-7-24/h4-5,10H,6-9,11H2,1-3H3,(H2,19,22,23,25)/p+1/b20-12-
InChIKeyXJASEXDDPPIXTK-NDENLUEZSA-O
MW373.44 g/mol
LogP-0.27
Rot. Bonds6

About 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135784883) has the molecular formula C18H25N6O3+ and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135784883
Molecular FormulaC18H25N6O3+
Molecular Weight373.44 g/mol
Exact Mass373.20
IUPAC Name3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C(C)=N\Nc2nnc(C)c(=O)[nH]2)cc1C[NH+]1CCOCC1
InChIInChI=1S/C18H24N6O3/c1-12(20-22-18-19-17(25)13(2)21-23-18)14-4-5-16(26-3)15(10-14)11-24-6-8-27-9-7-24/h4-5,10H,6-9,11H2,1-3H3,(H2,19,22,23,25)/p+1/b20-12-
InChIKeyXJASEXDDPPIXTK-NDENLUEZSA-O
XLogP-0.27
TPSA105.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135784883) is 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is COc1ccc(/C(C)=N\Nc2nnc(C)c(=O)[nH]2)cc1C[NH+]1CCOCC1.
What is the InChIKey of 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is XJASEXDDPPIXTK-NDENLUEZSA-O. The full InChI is InChI=1S/C18H24N6O3/c1-12(20-22-18-19-17(25)13(2)21-23-18)14-4-5-16(26-3)15(10-14)11-24-6-8-27-9-7-24/h4-5,10H,6-9,11H2,1-3H3,(H2,19,22,23,25)/p+1/b20-12-.
What are the key properties of 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 373.44 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135784883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).