2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol

C15H13F3N4OS — CID 86815616

IUPAC2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESOCCc1cn(Cc2nnc(-c3ccccc3)s2)nc1C(F)(F)F
InChIInChI=1S/C15H13F3N4OS/c16-15(17,18)13-11(6-7-23)8-22(21-13)9-12-19-20-14(24-12)10-4-2-1-3-5-10/h1-5,8,23H,6-7,9H2
InChIKeyCBOBMNDUGSONCY-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.00
Rot. Bonds5

About 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol

2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol (PubChem CID 86815616) has the molecular formula C15H13F3N4OS and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
PubChem CID86815616
Molecular FormulaC15H13F3N4OS
Molecular Weight354.36 g/mol
Exact Mass354.08
IUPAC Name2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESOCCc1cn(Cc2nnc(-c3ccccc3)s2)nc1C(F)(F)F
InChIInChI=1S/C15H13F3N4OS/c16-15(17,18)13-11(6-7-23)8-22(21-13)9-12-19-20-14(24-12)10-4-2-1-3-5-10/h1-5,8,23H,6-7,9H2
InChIKeyCBOBMNDUGSONCY-UHFFFAOYSA-N
XLogP3.00
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The IUPAC name of 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol (CID 86815616) is 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol is OCCc1cn(Cc2nnc(-c3ccccc3)s2)nc1C(F)(F)F.
What is the InChIKey of 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The InChIKey is CBOBMNDUGSONCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4OS/c16-15(17,18)13-11(6-7-23)8-22(21-13)9-12-19-20-14(24-12)10-4-2-1-3-5-10/h1-5,8,23H,6-7,9H2.
What are the key properties of 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol has a molecular weight of 354.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol is sourced from PubChem (CID 86815616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).