4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole

C17H9ClF3N5S2 — CID 18709240

IUPAC4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESFC(F)(F)c1cccc(-n2nnnc2Sc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C17H9ClF3N5S2/c18-12-6-4-10(5-7-12)14-9-27-16(22-14)28-15-23-24-25-26(15)13-3-1-2-11(8-13)17(19,20)21/h1-9H
InChIKeyCEEJXGZURBLGSE-UHFFFAOYSA-N
MW439.88 g/mol
LogP5.61
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole

4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole (PubChem CID 18709240) has the molecular formula C17H9ClF3N5S2 and a molecular weight of 439.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole
PubChem CID18709240
Molecular FormulaC17H9ClF3N5S2
Molecular Weight439.88 g/mol
Exact Mass438.99
IUPAC Name4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESFC(F)(F)c1cccc(-n2nnnc2Sc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C17H9ClF3N5S2/c18-12-6-4-10(5-7-12)14-9-27-16(22-14)28-15-23-24-25-26(15)13-3-1-2-11(8-13)17(19,20)21/h1-9H
InChIKeyCEEJXGZURBLGSE-UHFFFAOYSA-N
XLogP5.61
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.88
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole (CID 18709240) is 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole is FC(F)(F)c1cccc(-n2nnnc2Sc2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole?
The InChIKey is CEEJXGZURBLGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N5S2/c18-12-6-4-10(5-7-12)14-9-27-16(22-14)28-15-23-24-25-26(15)13-3-1-2-11(8-13)17(19,20)21/h1-9H.
What are the key properties of 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole?
4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole has a molecular weight of 439.88 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 18709240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).