4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one

C8H6F2N4O2 — CID 136967600

IUPAC4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
SMILES[3H]c1c(OC(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C8H6F2N4O2/c9-7(10)16-6-3-1-2-5(4-6)14-8(15)11-12-13-14/h1-4,7H,(H,11,13,15)/i4T
InChIKeyZBMRCDYISGSDCL-IBTRZKOZSA-N
MW230.17 g/mol
LogP0.56
Rot. Bonds3

About 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one

4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one (PubChem CID 136967600) has the molecular formula C8H6F2N4O2 and a molecular weight of 230.17 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
PubChem CID136967600
Molecular FormulaC8H6F2N4O2
Molecular Weight230.17 g/mol
Exact Mass230.05
IUPAC Name4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
SMILES[3H]c1c(OC(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C8H6F2N4O2/c9-7(10)16-6-3-1-2-5(4-6)14-8(15)11-12-13-14/h1-4,7H,(H,11,13,15)/i4T
InChIKeyZBMRCDYISGSDCL-IBTRZKOZSA-N
XLogP0.56
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one (CID 136967600) is 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one is [3H]c1c(OC(F)F)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one?
The InChIKey is ZBMRCDYISGSDCL-IBTRZKOZSA-N. The full InChI is InChI=1S/C8H6F2N4O2/c9-7(10)16-6-3-1-2-5(4-6)14-8(15)11-12-13-14/h1-4,7H,(H,11,13,15)/i4T.
What are the key properties of 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one?
4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one has a molecular weight of 230.17 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136967600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).