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

C17H12ClF3N8S — CID 52727679

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
SMILESCc1ccc(-n2nnnc2SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3N8S/c1-10-2-5-12(6-3-10)28-16(23-25-26-28)30-9-15-22-24-27-29(15)14-7-4-11(18)8-13(14)17(19,20)21/h2-8H,9H2,1H3
InChIKeySFZBPWCVVPRRKH-UHFFFAOYSA-N
MW452.85 g/mol
LogP3.91
Rot. Bonds5

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole (PubChem CID 52727679) has the molecular formula C17H12ClF3N8S and a molecular weight of 452.85 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
PubChem CID52727679
Molecular FormulaC17H12ClF3N8S
Molecular Weight452.85 g/mol
Exact Mass452.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
SMILESCc1ccc(-n2nnnc2SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3N8S/c1-10-2-5-12(6-3-10)28-16(23-25-26-28)30-9-15-22-24-27-29(15)14-7-4-11(18)8-13(14)17(19,20)21/h2-8H,9H2,1H3
InChIKeySFZBPWCVVPRRKH-UHFFFAOYSA-N
XLogP3.91
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole (CID 52727679) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole is Cc1ccc(-n2nnnc2SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The InChIKey is SFZBPWCVVPRRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N8S/c1-10-2-5-12(6-3-10)28-16(23-25-26-28)30-9-15-22-24-27-29(15)14-7-4-11(18)8-13(14)17(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole has a molecular weight of 452.85 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole is sourced from PubChem (CID 52727679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).