2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole

C12H9ClF3N5S2 — CID 47068500

IUPAC2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSC1=NCCS1
InChIInChI=1S/C12H9ClF3N5S2/c13-7-1-2-9(8(5-7)12(14,15)16)21-10(18-19-20-21)6-23-11-17-3-4-22-11/h1-2,5H,3-4,6H2
InChIKeyXJBXWOUROFKEJC-UHFFFAOYSA-N
MW379.82 g/mol
LogP3.67
Rot. Bonds3

About 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole

2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole (PubChem CID 47068500) has the molecular formula C12H9ClF3N5S2 and a molecular weight of 379.82 g/mol. Its IUPAC name is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole
PubChem CID47068500
Molecular FormulaC12H9ClF3N5S2
Molecular Weight379.82 g/mol
Exact Mass378.99
IUPAC Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSC1=NCCS1
InChIInChI=1S/C12H9ClF3N5S2/c13-7-1-2-9(8(5-7)12(14,15)16)21-10(18-19-20-21)6-23-11-17-3-4-22-11/h1-2,5H,3-4,6H2
InChIKeyXJBXWOUROFKEJC-UHFFFAOYSA-N
XLogP3.67
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole (CID 47068500) is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole is FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSC1=NCCS1.
What is the InChIKey of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is XJBXWOUROFKEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5S2/c13-7-1-2-9(8(5-7)12(14,15)16)21-10(18-19-20-21)6-23-11-17-3-4-22-11/h1-2,5H,3-4,6H2.
What are the key properties of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole?
2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 379.82 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 47068500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).