3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one

C19H21N5OS — CID 136780304

IUPAC3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCc1cccc(N2CCN(c3nnc(Cc4cccs4)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C19H21N5OS/c1-14-4-2-5-15(12-14)23-7-9-24(10-8-23)19-20-18(25)17(21-22-19)13-16-6-3-11-26-16/h2-6,11-12H,7-10,13H2,1H3,(H,20,22,25)
InChIKeyPZMNOYUVWOKSLG-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.45
Rot. Bonds4

About 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one

3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136780304) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136780304
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCc1cccc(N2CCN(c3nnc(Cc4cccs4)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C19H21N5OS/c1-14-4-2-5-15(12-14)23-7-9-24(10-8-23)19-20-18(25)17(21-22-19)13-16-6-3-11-26-16/h2-6,11-12H,7-10,13H2,1H3,(H,20,22,25)
InChIKeyPZMNOYUVWOKSLG-UHFFFAOYSA-N
XLogP2.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

7-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135630933
N-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]-2-thiophen-2-ylacetamide
CID 112984453
1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552998
3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 17417779
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
7-(3,4-diethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135630963
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 31858971
4-hydroxy-5-(3-methylphenyl)-2-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
CID 79422081
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-thiophen-2-ylacetamide
CID 42175849
1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 70787649
3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076897
3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779043

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136780304) is 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is Cc1cccc(N2CCN(c3nnc(Cc4cccs4)c(=O)[nH]3)CC2)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is PZMNOYUVWOKSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-14-4-2-5-15(12-14)23-7-9-24(10-8-23)19-20-18(25)17(21-22-19)13-16-6-3-11-26-16/h2-6,11-12H,7-10,13H2,1H3,(H,20,22,25).
What are the key properties of 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 367.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)piperazin-1-yl]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136780304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).