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

C16H10ClF3N8S — CID 52727482

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H10ClF3N8S/c17-10-6-7-13(12(8-10)16(18,19)20)28-14(21-23-26-28)9-29-15-22-24-25-27(15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyXOGGVNRUGSHQKD-UHFFFAOYSA-N
MW438.83 g/mol
LogP3.60
Rot. Bonds5

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole (PubChem CID 52727482) has the molecular formula C16H10ClF3N8S and a molecular weight of 438.83 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole
PubChem CID52727482
Molecular FormulaC16H10ClF3N8S
Molecular Weight438.83 g/mol
Exact Mass438.04
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H10ClF3N8S/c17-10-6-7-13(12(8-10)16(18,19)20)28-14(21-23-26-28)9-29-15-22-24-25-27(15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyXOGGVNRUGSHQKD-UHFFFAOYSA-N
XLogP3.60
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 53.60
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-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole (CID 52727482) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole is FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nnnn1-c1ccccc1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole?
The InChIKey is XOGGVNRUGSHQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N8S/c17-10-6-7-13(12(8-10)16(18,19)20)28-14(21-23-26-28)9-29-15-22-24-25-27(15)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole has a molecular weight of 438.83 g/mol, XLogP of 3.60, 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-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 52727482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).