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

C11H8ClF3N8S — CID 52727529

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole
SMILESCn1nnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H8ClF3N8S/c1-22-10(17-19-20-22)24-5-9-16-18-21-23(9)8-3-2-6(12)4-7(8)11(13,14)15/h2-4H,5H2,1H3
InChIKeyLNLIDKCPPMVFDQ-UHFFFAOYSA-N
MW376.76 g/mol
LogP2.15
Rot. Bonds4

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole (PubChem CID 52727529) has the molecular formula C11H8ClF3N8S and a molecular weight of 376.76 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole
PubChem CID52727529
Molecular FormulaC11H8ClF3N8S
Molecular Weight376.76 g/mol
Exact Mass376.02
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole
SMILESCn1nnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H8ClF3N8S/c1-22-10(17-19-20-22)24-5-9-16-18-21-23(9)8-3-2-6(12)4-7(8)11(13,14)15/h2-4H,5H2,1H3
InChIKeyLNLIDKCPPMVFDQ-UHFFFAOYSA-N
XLogP2.15
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 52.15
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-methyltetrazol-5-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole (CID 52727529) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole is Cn1nnnc1SCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole?
The InChIKey is LNLIDKCPPMVFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N8S/c1-22-10(17-19-20-22)24-5-9-16-18-21-23(9)8-3-2-6(12)4-7(8)11(13,14)15/h2-4H,5H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole has a molecular weight of 376.76 g/mol, XLogP of 2.15, 4 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-methyltetrazol-5-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 52727529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).