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

C24H17F3N4OS3 — CID 118541912

IUPAC4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCOc1ccccc1-n1c(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C24H17F3N4OS3/c1-32-19-6-3-2-5-18(19)31-21(20-7-4-12-33-20)29-30-23(31)35-14-17-13-34-22(28-17)15-8-10-16(11-9-15)24(25,26)27/h2-13H,14H2,1H3
InChIKeyIPFJLJNXRUHKCC-UHFFFAOYSA-N
MW530.62 g/mol
LogP7.44
Rot. Bonds7

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

4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 118541912) has the molecular formula C24H17F3N4OS3 and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID118541912
Molecular FormulaC24H17F3N4OS3
Molecular Weight530.62 g/mol
Exact Mass530.05
IUPAC Name4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCOc1ccccc1-n1c(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C24H17F3N4OS3/c1-32-19-6-3-2-5-18(19)31-21(20-7-4-12-33-20)29-30-23(31)35-14-17-13-34-22(28-17)15-8-10-16(11-9-15)24(25,26)27/h2-13H,14H2,1H3
InChIKeyIPFJLJNXRUHKCC-UHFFFAOYSA-N
XLogP7.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 118541912) is 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is COc1ccccc1-n1c(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)nnc1-c1cccs1.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is IPFJLJNXRUHKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4OS3/c1-32-19-6-3-2-5-18(19)31-21(20-7-4-12-33-20)29-30-23(31)35-14-17-13-34-22(28-17)15-8-10-16(11-9-15)24(25,26)27/h2-13H,14H2,1H3.
What are the key properties of 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 530.62 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 118541912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).