3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol

C19H17F3N4OS — CID 159174513

IUPAC3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol
SMILESOC1(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)CSC1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)15-7-5-13(6-8-15)9-14-3-1-2-4-16(14)17-23-25-26(24-17)10-18(27)11-28-12-18/h1-8,27H,9-12H2
InChIKeyKHNAGHNLHFRKOM-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.43
Rot. Bonds5

About 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol

3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol (PubChem CID 159174513) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol.

Molecular Properties

Compound Name3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol
PubChem CID159174513
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol
SMILESOC1(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)CSC1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)15-7-5-13(6-8-15)9-14-3-1-2-4-16(14)17-23-25-26(24-17)10-18(27)11-28-12-18/h1-8,27H,9-12H2
InChIKeyKHNAGHNLHFRKOM-UHFFFAOYSA-N
XLogP3.43
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 158071686
3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
CID 157096103
1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
CID 157096104
1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]butan-2-ol
CID 158381907
[1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate
CID 158194272
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyridine
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4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 135372888
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
2-[5-[2-[(3,4-dichlorophenyl)methyl]phenyl]tetrazol-2-yl]ethanol
CID 162095401
4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazole;5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 159846628
N,N-dimethyl-2-[5-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]tetrazol-2-yl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol?
The IUPAC name of 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol (CID 159174513) is 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol.
What is the SMILES notation for 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol?
The canonical SMILES for 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol is OC1(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)CSC1.
What is the InChIKey of 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol?
The InChIKey is KHNAGHNLHFRKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c20-19(21,22)15-7-5-13(6-8-15)9-14-3-1-2-4-16(14)17-23-25-26(24-17)10-18(27)11-28-12-18/h1-8,27H,9-12H2.
What are the key properties of 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol?
3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol has a molecular weight of 406.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol is sourced from PubChem (CID 159174513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).