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

C22H18ClN3O2S3 — CID 6492469

IUPAC2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc(-c2sccc2C)c(-c2sccc2C)n1
InChIInChI=1S/C22H18ClN3O2S3/c1-12-6-8-29-20(12)18-19(21-13(2)7-9-30-21)25-26-22(24-18)31-11-16(27)15-10-14(23)4-5-17(15)28-3/h4-10H,11H2,1-3H3
InChIKeyQFNAOQMZVPIDTP-UHFFFAOYSA-N
MW488.06 g/mol
LogP6.58
Rot. Bonds7

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

2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 6492469) has the molecular formula C22H18ClN3O2S3 and a molecular weight of 488.06 g/mol. Its IUPAC name is 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID6492469
Molecular FormulaC22H18ClN3O2S3
Molecular Weight488.06 g/mol
Exact Mass487.02
IUPAC Name2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc(-c2sccc2C)c(-c2sccc2C)n1
InChIInChI=1S/C22H18ClN3O2S3/c1-12-6-8-29-20(12)18-19(21-13(2)7-9-30-21)25-26-22(24-18)31-11-16(27)15-10-14(23)4-5-17(15)28-3/h4-10H,11H2,1-3H3
InChIKeyQFNAOQMZVPIDTP-UHFFFAOYSA-N
XLogP6.58
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.06
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 6492462
1-(5-chloro-2-methoxyphenyl)-2-(2-methylphenyl)sulfanylethanone
CID 66095674
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 6404288
1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone
CID 6486737
1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 864613
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 39012999
1-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072256
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone
CID 3212955
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6401524

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-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone (CID 6492469) is 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone is COc1ccc(Cl)cc1C(=O)CSc1nnc(-c2sccc2C)c(-c2sccc2C)n1.
What is the InChIKey of 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is QFNAOQMZVPIDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S3/c1-12-6-8-29-20(12)18-19(21-13(2)7-9-30-21)25-26-22(24-18)31-11-16(27)15-10-14(23)4-5-17(15)28-3/h4-10H,11H2,1-3H3.
What are the key properties of 2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone?
2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 488.06 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 6492469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).