[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate

C14H9F4N5O3S — CID 129120763

IUPAC[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESCn1nnc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3F)cn2)n1
InChIInChI=1S/C14H9F4N5O3S/c1-23-21-13(20-22-23)12-5-2-8(7-19-12)10-4-3-9(6-11(10)15)26-27(24,25)14(16,17)18/h2-7H,1H3
InChIKeyBQGCLVVCGZFGAF-UHFFFAOYSA-N
MW403.32 g/mol
LogP2.31
Rot. Bonds4

About [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate

[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate (PubChem CID 129120763) has the molecular formula C14H9F4N5O3S and a molecular weight of 403.32 g/mol. Its IUPAC name is [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate
PubChem CID129120763
Molecular FormulaC14H9F4N5O3S
Molecular Weight403.32 g/mol
Exact Mass403.04
IUPAC Name[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESCn1nnc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3F)cn2)n1
InChIInChI=1S/C14H9F4N5O3S/c1-23-21-13(20-22-23)12-5-2-8(7-19-12)10-4-3-9(6-11(10)15)26-27(24,25)14(16,17)18/h2-7H,1H3
InChIKeyBQGCLVVCGZFGAF-UHFFFAOYSA-N
XLogP2.31
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-Fluoro-5-(4-methoxyphenyl)phenyl]tetrazol-5-yl]pyridine
CID 57843137
[4-(1-Pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate
CID 87290072
[3-Fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] carbamate
CID 118665854
3-Fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol
CID 137218465
3-Fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane
CID 158907854
[2,3-Difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
CID 166474627
[4-[6-(Trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 168993357
[4-[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 171811700
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine
CID 178082548
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol
CID 178082569
[4-[2-[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-2-(trifluoromethylsulfonyloxy)propyl]-3-pyridinyl]ethynyl]phenyl] trifluoromethanesulfonate
CID 178934801
[3-Fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite
CID 145305534

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate (CID 129120763) is [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate is Cn1nnc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3F)cn2)n1.
What is the InChIKey of [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The InChIKey is BQGCLVVCGZFGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N5O3S/c1-23-21-13(20-22-23)12-5-2-8(7-19-12)10-4-3-9(6-11(10)15)26-27(24,25)14(16,17)18/h2-7H,1H3.
What are the key properties of [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate?
[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate has a molecular weight of 403.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 129120763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).