1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one

C26H24F3N5OS — CID 158212053

IUPAC1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(C)(C)Sc1ncc(-c2ccccc2-c2nn[nH]n2)cc1CC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N5OS/c1-25(2,3)36-24-17(14-20(35)12-16-8-10-19(11-9-16)26(27,28)29)13-18(15-30-24)21-6-4-5-7-22(21)23-31-33-34-32-23/h4-11,13,15H,12,14H2,1-3H3,(H,31,32,33,34)
InChIKeyGCEUTOUYMZSZKZ-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.19
Rot. Bonds7

About 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one

1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 158212053) has the molecular formula C26H24F3N5OS and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID158212053
Molecular FormulaC26H24F3N5OS
Molecular Weight511.57 g/mol
Exact Mass511.17
IUPAC Name1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(C)(C)Sc1ncc(-c2ccccc2-c2nn[nH]n2)cc1CC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N5OS/c1-25(2,3)36-24-17(14-20(35)12-16-8-10-19(11-9-16)26(27,28)29)13-18(15-30-24)21-6-4-5-7-22(21)23-31-33-34-32-23/h4-11,13,15H,12,14H2,1-3H3,(H,31,32,33,34)
InChIKeyGCEUTOUYMZSZKZ-UHFFFAOYSA-N
XLogP6.19
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one (CID 158212053) is 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one is CC(C)(C)Sc1ncc(-c2ccccc2-c2nn[nH]n2)cc1CC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is GCEUTOUYMZSZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5OS/c1-25(2,3)36-24-17(14-20(35)12-16-8-10-19(11-9-16)26(27,28)29)13-18(15-30-24)21-6-4-5-7-22(21)23-31-33-34-32-23/h4-11,13,15H,12,14H2,1-3H3,(H,31,32,33,34).
What are the key properties of 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one?
1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 511.57 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 158212053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).