2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

C27H23Cl2F2N3O4S — CID 166661836

IUPAC2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCCSC1=C(OCc2ccccc2)C=CC(C)C(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)=C1
InChIInChI=1S/C27H23Cl2F2N3O4S/c1-3-39-22-13-21(15(2)9-10-20(22)37-14-16-7-5-4-6-8-16)38-24-18(28)11-17(12-19(24)29)34-27(36)32-26(35)23(33-34)25(30)31/h4-13,15,25H,3,14H2,1-2H3,(H,32,35,36)
InChIKeySUMRPKUJDXMFIX-UHFFFAOYSA-N
MW594.47 g/mol
LogP6.82
Rot. Bonds9

About 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 166661836) has the molecular formula C27H23Cl2F2N3O4S and a molecular weight of 594.47 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID166661836
Molecular FormulaC27H23Cl2F2N3O4S
Molecular Weight594.47 g/mol
Exact Mass593.08
IUPAC Name2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCCSC1=C(OCc2ccccc2)C=CC(C)C(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)=C1
InChIInChI=1S/C27H23Cl2F2N3O4S/c1-3-39-22-13-21(15(2)9-10-20(22)37-14-16-7-5-4-6-8-16)38-24-18(28)11-17(12-19(24)29)34-27(36)32-26(35)23(33-34)25(30)31/h4-13,15,25H,3,14H2,1-2H3,(H,32,35,36)
InChIKeySUMRPKUJDXMFIX-UHFFFAOYSA-N
XLogP6.82
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (CID 166661836) is 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is CCSC1=C(OCc2ccccc2)C=CC(C)C(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)=C1.
What is the InChIKey of 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is SUMRPKUJDXMFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F2N3O4S/c1-3-39-22-13-21(15(2)9-10-20(22)37-14-16-7-5-4-6-8-16)38-24-18(28)11-17(12-19(24)29)34-27(36)32-26(35)23(33-34)25(30)31/h4-13,15,25H,3,14H2,1-2H3,(H,32,35,36).
What are the key properties of 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 594.47 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(3-ethylsulfanyl-7-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)oxyphenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 166661836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).