1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole

C17H12ClF3N8OS — CID 60558791

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
SMILESCOc1ccccc1-n1nnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N8OS/c1-30-14-5-3-2-4-13(14)29-16(23-25-27-29)31-9-15-22-24-26-28(15)12-7-6-10(18)8-11(12)17(19,20)21/h2-8H,9H2,1H3
InChIKeyBRDYWIQMUYIBPX-UHFFFAOYSA-N
MW468.85 g/mol
LogP3.61
Rot. Bonds6

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole (PubChem CID 60558791) has the molecular formula C17H12ClF3N8OS and a molecular weight of 468.85 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
PubChem CID60558791
Molecular FormulaC17H12ClF3N8OS
Molecular Weight468.85 g/mol
Exact Mass468.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
SMILESCOc1ccccc1-n1nnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N8OS/c1-30-14-5-3-2-4-13(14)29-16(23-25-27-29)31-9-15-22-24-26-28(15)12-7-6-10(18)8-11(12)17(19,20)21/h2-8H,9H2,1H3
InChIKeyBRDYWIQMUYIBPX-UHFFFAOYSA-N
XLogP3.61
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole (CID 60558791) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole is COc1ccccc1-n1nnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The InChIKey is BRDYWIQMUYIBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N8OS/c1-30-14-5-3-2-4-13(14)29-16(23-25-27-29)31-9-15-22-24-26-28(15)12-7-6-10(18)8-11(12)17(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole has a molecular weight of 468.85 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole is sourced from PubChem (CID 60558791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).