4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one

C15H13N3OS2 — CID 35755702

IUPAC4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
SMILESCn1c(SCc2cccs2)nnc(-c2ccccc2)c1=O
InChIInChI=1S/C15H13N3OS2/c1-18-14(19)13(11-6-3-2-4-7-11)16-17-15(18)21-10-12-8-5-9-20-12/h2-9H,10H2,1H3
InChIKeyGZOTUFXKJMYKDB-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.20
Rot. Bonds4

About 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one

4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one (PubChem CID 35755702) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
PubChem CID35755702
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC Name4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
SMILESCn1c(SCc2cccs2)nnc(-c2ccccc2)c1=O
InChIInChI=1S/C15H13N3OS2/c1-18-14(19)13(11-6-3-2-4-7-11)16-17-15(18)21-10-12-8-5-9-20-12/h2-9H,10H2,1H3
InChIKeyGZOTUFXKJMYKDB-UHFFFAOYSA-N
XLogP3.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 1375449
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274
3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 130979384
3-anilino-4-ethyl-6-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
CID 118985226
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 5110121
6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7360205
7-methyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16511396
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17268818
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
N-methyl-2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 29384962

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one (CID 35755702) is 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one is Cn1c(SCc2cccs2)nnc(-c2ccccc2)c1=O.
What is the InChIKey of 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The InChIKey is GZOTUFXKJMYKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c1-18-14(19)13(11-6-3-2-4-7-11)16-17-15(18)21-10-12-8-5-9-20-12/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one has a molecular weight of 315.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).