5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole

C16H16F3N5O2S2 — CID 166218944

IUPAC5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole
SMILESCC(C)(C)c1cnc(S(=O)(=O)Cc2nnnn2-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C16H16F3N5O2S2/c1-15(2,3)12-8-20-14(27-12)28(25,26)9-13-21-22-23-24(13)11-6-4-10(5-7-11)16(17,18)19/h4-8H,9H2,1-3H3
InChIKeyYPEISZKGHKWETL-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.41
Rot. Bonds4

About 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole

5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole (PubChem CID 166218944) has the molecular formula C16H16F3N5O2S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole
PubChem CID166218944
Molecular FormulaC16H16F3N5O2S2
Molecular Weight431.47 g/mol
Exact Mass431.07
IUPAC Name5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole
SMILESCC(C)(C)c1cnc(S(=O)(=O)Cc2nnnn2-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C16H16F3N5O2S2/c1-15(2,3)12-8-20-14(27-12)28(25,26)9-13-21-22-23-24(13)11-6-4-10(5-7-11)16(17,18)19/h4-8H,9H2,1-3H3
InChIKeyYPEISZKGHKWETL-UHFFFAOYSA-N
XLogP3.41
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole?
The IUPAC name of 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole (CID 166218944) is 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole is CC(C)(C)c1cnc(S(=O)(=O)Cc2nnnn2-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole?
The InChIKey is YPEISZKGHKWETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S2/c1-15(2,3)12-8-20-14(27-12)28(25,26)9-13-21-22-23-24(13)11-6-4-10(5-7-11)16(17,18)19/h4-8H,9H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole?
5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole has a molecular weight of 431.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfonyl]-1,3-thiazole is sourced from PubChem (CID 166218944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).