2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole

C16H11F3N4OS — CID 1476777

IUPAC2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)cc1
InChIInChI=1S/C16H11F3N4OS/c1-8-3-5-9(6-4-8)13-20-21-14(24-13)11-7-10-12(16(17,18)19)22-23(2)15(10)25-11/h3-7H,1-2H3
InChIKeyMSQIRRPORWLJRA-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.68
Rot. Bonds2

About 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole (PubChem CID 1476777) has the molecular formula C16H11F3N4OS and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole
PubChem CID1476777
Molecular FormulaC16H11F3N4OS
Molecular Weight364.35 g/mol
Exact Mass364.06
IUPAC Name2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)cc1
InChIInChI=1S/C16H11F3N4OS/c1-8-3-5-9(6-4-8)13-20-21-14(24-13)11-7-10-12(16(17,18)19)22-23(2)15(10)25-11/h3-7H,1-2H3
InChIKeyMSQIRRPORWLJRA-UHFFFAOYSA-N
XLogP4.68
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole (CID 1476777) is 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is MSQIRRPORWLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4OS/c1-8-3-5-9(6-4-8)13-20-21-14(24-13)11-7-10-12(16(17,18)19)22-23(2)15(10)25-11/h3-7H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 364.35 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 1476777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).