4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

C24H14F6N4OS3 — CID 18708053

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCOc1ccc(-n2c(Sc3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C24H14F6N4OS3/c1-35-17-6-4-16(5-7-17)34-20(19-3-2-8-36-19)32-33-21(34)38-22-31-18(12-37-22)13-9-14(23(25,26)27)11-15(10-13)24(28,29)30/h2-12H,1H3
InChIKeyFMRYSYWMCSTYMN-UHFFFAOYSA-N
MW584.59 g/mol
LogP8.32
Rot. Bonds6

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (PubChem CID 18708053) has the molecular formula C24H14F6N4OS3 and a molecular weight of 584.59 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
PubChem CID18708053
Molecular FormulaC24H14F6N4OS3
Molecular Weight584.59 g/mol
Exact Mass584.02
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCOc1ccc(-n2c(Sc3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C24H14F6N4OS3/c1-35-17-6-4-16(5-7-17)34-20(19-3-2-8-36-19)32-33-21(34)38-22-31-18(12-37-22)13-9-14(23(25,26)27)11-15(10-13)24(28,29)30/h2-12H,1H3
InChIKeyFMRYSYWMCSTYMN-UHFFFAOYSA-N
XLogP8.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (CID 18708053) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is COc1ccc(-n2c(Sc3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)nnc2-c2cccs2)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The InChIKey is FMRYSYWMCSTYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6N4OS3/c1-35-17-6-4-16(5-7-17)34-20(19-3-2-8-36-19)32-33-21(34)38-22-31-18(12-37-22)13-9-14(23(25,26)27)11-15(10-13)24(28,29)30/h2-12H,1H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole has a molecular weight of 584.59 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18708053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).