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

C29H16F6N4OS3 — CID 18707746

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESFC(F)(F)c1cc(-c2csc(Sc3nnc(-c4cccs4)n3-c3ccc(Oc4ccccc4)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H16F6N4OS3/c30-28(31,32)18-13-17(14-19(15-18)29(33,34)35)23-16-42-27(36-23)43-26-38-37-25(24-7-4-12-41-24)39(26)20-8-10-22(11-9-20)40-21-5-2-1-3-6-21/h1-16H
InChIKeyZWQHEBURCFVEBV-UHFFFAOYSA-N
MW646.66 g/mol
LogP10.10
Rot. Bonds7

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

4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (PubChem CID 18707746) has the molecular formula C29H16F6N4OS3 and a molecular weight of 646.66 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-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-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
PubChem CID18707746
Molecular FormulaC29H16F6N4OS3
Molecular Weight646.66 g/mol
Exact Mass646.04
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESFC(F)(F)c1cc(-c2csc(Sc3nnc(-c4cccs4)n3-c3ccc(Oc4ccccc4)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H16F6N4OS3/c30-28(31,32)18-13-17(14-19(15-18)29(33,34)35)23-16-42-27(36-23)43-26-38-37-25(24-7-4-12-41-24)39(26)20-8-10-22(11-9-20)40-21-5-2-1-3-6-21/h1-16H
InChIKeyZWQHEBURCFVEBV-UHFFFAOYSA-N
XLogP10.10
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-({[5-benzyl-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 16013200
2-({[4-(4-methoxyphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,3-benzothiazole
CID 1528145
4-[3,5-Bis(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
CID 18707855
4-[3,5-Bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18707918
4-[3,5-Bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18707946
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
3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 77457983
(Z)-3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 88853772
(E)-3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 88951379
4-[[4-(2-Methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 118541912
2-(4-Fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 123614313
N,N-diethyl-4-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyldiazenyl]-1,3-thiazol-4-yl]aniline
CID 124015730

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-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-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (CID 18707746) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-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-phenoxyphenyl)-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-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is FC(F)(F)c1cc(-c2csc(Sc3nnc(-c4cccs4)n3-c3ccc(Oc4ccccc4)cc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The InChIKey is ZWQHEBURCFVEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N4OS3/c30-28(31,32)18-13-17(14-19(15-18)29(33,34)35)23-16-42-27(36-23)43-26-38-37-25(24-7-4-12-41-24)39(26)20-8-10-22(11-9-20)40-21-5-2-1-3-6-21/h1-16H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
4-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole has a molecular weight of 646.66 g/mol, XLogP of 10.10, 7 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-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18707746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).