6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione

C17H18N6O3 — CID 4320107

IUPAC6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1ccccc1-n1c(C)cc(C=NNc2n[nH]c(=O)[nH]c2=O)c1C
InChIInChI=1S/C17H18N6O3/c1-10-8-12(9-18-20-15-16(24)19-17(25)22-21-15)11(2)23(10)13-6-4-5-7-14(13)26-3/h4-9H,1-3H3,(H,20,21)(H2,19,22,24,25)
InChIKeyWFFGXWYDJGJHKH-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.32
Rot. Bonds5

About 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione

6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 4320107) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID4320107
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1ccccc1-n1c(C)cc(C=NNc2n[nH]c(=O)[nH]c2=O)c1C
InChIInChI=1S/C17H18N6O3/c1-10-8-12(9-18-20-15-16(24)19-17(25)22-21-15)11(2)23(10)13-6-4-5-7-14(13)26-3/h4-9H,1-3H3,(H,20,21)(H2,19,22,24,25)
InChIKeyWFFGXWYDJGJHKH-UHFFFAOYSA-N
XLogP1.32
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione (CID 4320107) is 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione is COc1ccccc1-n1c(C)cc(C=NNc2n[nH]c(=O)[nH]c2=O)c1C.
What is the InChIKey of 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is WFFGXWYDJGJHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-10-8-12(9-18-20-15-16(24)19-17(25)22-21-15)11(2)23(10)13-6-4-5-7-14(13)26-3/h4-9H,1-3H3,(H,20,21)(H2,19,22,24,25).
What are the key properties of 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione?
6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 354.37 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 4320107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).