2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C21H16FN3OS3 — CID 6492462

IUPAC2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccsc1-c1nnc(SCC(=O)c2ccc(F)cc2)nc1-c1sccc1C
InChIInChI=1S/C21H16FN3OS3/c1-12-7-9-27-19(12)17-18(20-13(2)8-10-28-20)24-25-21(23-17)29-11-16(26)14-3-5-15(22)6-4-14/h3-10H,11H2,1-2H3
InChIKeyCJAYYUDDDNSUAT-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.06
Rot. Bonds6

About 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 6492462) has the molecular formula C21H16FN3OS3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID6492462
Molecular FormulaC21H16FN3OS3
Molecular Weight441.58 g/mol
Exact Mass441.04
IUPAC Name2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccsc1-c1nnc(SCC(=O)c2ccc(F)cc2)nc1-c1sccc1C
InChIInChI=1S/C21H16FN3OS3/c1-12-7-9-27-19(12)17-18(20-13(2)8-10-28-20)24-25-21(23-17)29-11-16(26)14-3-5-15(22)6-4-14/h3-10H,11H2,1-2H3
InChIKeyCJAYYUDDDNSUAT-UHFFFAOYSA-N
XLogP6.06
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 6492469
2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 6492442
1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 6493724
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 21371638
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 16858419
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1192946
1-(3,4-dimethylphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6413385
1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6411600
1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536789
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 6407198
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 6486830
N-[4-[2-[[5,6-bis(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-2-methylphenyl]acetamide
CID 6499057

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 6492462) is 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is Cc1ccsc1-c1nnc(SCC(=O)c2ccc(F)cc2)nc1-c1sccc1C.
What is the InChIKey of 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is CJAYYUDDDNSUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS3/c1-12-7-9-27-19(12)17-18(20-13(2)8-10-28-20)24-25-21(23-17)29-11-16(26)14-3-5-15(22)6-4-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 441.58 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 6492462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).