3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one

C17H18N4O2S — CID 136778645

IUPAC3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCCCOc1cccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1
InChIInChI=1S/C17H18N4O2S/c1-2-8-23-13-6-3-5-12(10-13)18-17-19-16(22)15(20-21-17)11-14-7-4-9-24-14/h3-7,9-10H,2,8,11H2,1H3,(H2,18,19,21,22)
InChIKeyJXRMJJLFBLRXMX-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.35
Rot. Bonds7

About 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one

3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136778645) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136778645
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCCCOc1cccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1
InChIInChI=1S/C17H18N4O2S/c1-2-8-23-13-6-3-5-12(10-13)18-17-19-16(22)15(20-21-17)11-14-7-4-9-24-14/h3-7,9-10H,2,8,11H2,1H3,(H2,18,19,21,22)
InChIKeyJXRMJJLFBLRXMX-UHFFFAOYSA-N
XLogP3.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778682
3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779043
3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778675
6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780214
N-phenyl-3-propoxyaniline
CID 71334741
3-(3-morpholin-4-ylpropylamino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779677
3-(2-methoxyethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54803133
N-[(3-propoxyphenyl)methyl]-2-thiophen-2-ylethanamine
CID 39374683
1-(3-methylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591887
1-(3-methoxypropyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590948
2-[2-(3-ethylphenoxy)ethyl]thiophene
CID 64764928

Frequently Asked Questions

What is the IUPAC name of 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136778645) is 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is CCCOc1cccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1.
What is the InChIKey of 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is JXRMJJLFBLRXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-8-23-13-6-3-5-12(10-13)18-17-19-16(22)15(20-21-17)11-14-7-4-9-24-14/h3-7,9-10H,2,8,11H2,1H3,(H2,18,19,21,22).
What are the key properties of 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 342.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136778645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).