3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one

C16H16N4OS2 — CID 136683742

IUPAC3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
SMILESCCSCc1ccc(Nc2nnc(-c3cccs3)c(=O)[nH]2)cc1
InChIInChI=1S/C16H16N4OS2/c1-2-22-10-11-5-7-12(8-6-11)17-16-18-15(21)14(19-20-16)13-4-3-9-23-13/h3-9H,2,10H2,1H3,(H2,17,18,20,21)
InChIKeyZAIJRWKEMWQVNA-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.89
Rot. Bonds6

About 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one

3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one (PubChem CID 136683742) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
PubChem CID136683742
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
SMILESCCSCc1ccc(Nc2nnc(-c3cccs3)c(=O)[nH]2)cc1
InChIInChI=1S/C16H16N4OS2/c1-2-22-10-11-5-7-12(8-6-11)17-16-18-15(21)14(19-20-16)13-4-3-9-23-13/h3-9H,2,10H2,1H3,(H2,17,18,20,21)
InChIKeyZAIJRWKEMWQVNA-UHFFFAOYSA-N
XLogP3.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-[(5-oxo-6-thiophen-2-yl-4H-1,2,4-triazin-3-yl)amino]phenyl]acetamide
CID 136778844
3-(4-phenoxyanilino)-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
CID 136779061
3-(2-ethylanilino)-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
CID 136779508
3-hydrazinyl-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
CID 135843306
3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778682
3-(2-morpholin-4-ylethylamino)-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
CID 136779611
4-(ethylsulfanylmethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 83961211
6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136683744
3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135413095
3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779043
N-[4-(ethylsulfanylmethyl)phenyl]-6-methyl-1H-benzimidazol-2-amine
CID 110377206
3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135882629

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one (CID 136683742) is 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one is CCSCc1ccc(Nc2nnc(-c3cccs3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one?
The InChIKey is ZAIJRWKEMWQVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-2-22-10-11-5-7-12(8-6-11)17-16-18-15(21)14(19-20-16)13-4-3-9-23-13/h3-9H,2,10H2,1H3,(H2,17,18,20,21).
What are the key properties of 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one?
3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one has a molecular weight of 344.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylsulfanylmethyl)anilino]-6-thiophen-2-yl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136683742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).