ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate

C13H12ClF3N4O2S — CID 52727533

IUPACethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N4O2S/c1-2-23-12(22)7-24-6-11-18-19-20-21(11)10-4-3-8(14)5-9(10)13(15,16)17/h3-5H,2,6-7H2,1H3
InChIKeyMXNSJTAMMKKLIP-UHFFFAOYSA-N
MW380.78 g/mol
LogP3.13
Rot. Bonds6

About ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate

ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate (PubChem CID 52727533) has the molecular formula C13H12ClF3N4O2S and a molecular weight of 380.78 g/mol. Its IUPAC name is ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate
PubChem CID52727533
Molecular FormulaC13H12ClF3N4O2S
Molecular Weight380.78 g/mol
Exact Mass380.03
IUPAC Nameethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N4O2S/c1-2-23-12(22)7-24-6-11-18-19-20-21(11)10-4-3-8(14)5-9(10)13(15,16)17/h3-5H,2,6-7H2,1H3
InChIKeyMXNSJTAMMKKLIP-UHFFFAOYSA-N
XLogP3.13
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate (CID 52727533) is ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate is CCOC(=O)CSCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate?
The InChIKey is MXNSJTAMMKKLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O2S/c1-2-23-12(22)7-24-6-11-18-19-20-21(11)10-4-3-8(14)5-9(10)13(15,16)17/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate?
ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate has a molecular weight of 380.78 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]acetate is sourced from PubChem (CID 52727533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).