1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole

C16H14ClFN4O2S — CID 2930338

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole
SMILESCOc1cc(-n2nnnc2SCc2ccccc2F)c(OC)cc1Cl
InChIInChI=1S/C16H14ClFN4O2S/c1-23-14-8-13(15(24-2)7-11(14)17)22-16(19-20-21-22)25-9-10-5-3-4-6-12(10)18/h3-8H,9H2,1-2H3
InChIKeyJFCUGEIQUHMGQU-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.76
Rot. Bonds6

About 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole

1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole (PubChem CID 2930338) has the molecular formula C16H14ClFN4O2S and a molecular weight of 380.83 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole
PubChem CID2930338
Molecular FormulaC16H14ClFN4O2S
Molecular Weight380.83 g/mol
Exact Mass380.05
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole
SMILESCOc1cc(-n2nnnc2SCc2ccccc2F)c(OC)cc1Cl
InChIInChI=1S/C16H14ClFN4O2S/c1-23-14-8-13(15(24-2)7-11(14)17)22-16(19-20-21-22)25-9-10-5-3-4-6-12(10)18/h3-8H,9H2,1-2H3
InChIKeyJFCUGEIQUHMGQU-UHFFFAOYSA-N
XLogP3.76
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole (CID 2930338) is 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole is COc1cc(-n2nnnc2SCc2ccccc2F)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole?
The InChIKey is JFCUGEIQUHMGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S/c1-23-14-8-13(15(24-2)7-11(14)17)22-16(19-20-21-22)25-9-10-5-3-4-6-12(10)18/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole?
1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole has a molecular weight of 380.83 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-5-[(2-fluorophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 2930338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).