1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one

C9H6F3IN4OS — CID 126579450

IUPAC1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)(F)F)c2I)c1=O
InChIInChI=1S/C9H6F3IN4OS/c1-16-8(18)17(15-14-16)5-3-2-4-6(7(5)13)19-9(10,11)12/h2-4H,1H3
InChIKeySPMLQOZNHYOHPL-UHFFFAOYSA-N
MW402.14 g/mol
LogP2.18
Rot. Bonds2

About 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one

1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 126579450) has the molecular formula C9H6F3IN4OS and a molecular weight of 402.14 g/mol. Its IUPAC name is 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
PubChem CID126579450
Molecular FormulaC9H6F3IN4OS
Molecular Weight402.14 g/mol
Exact Mass401.93
IUPAC Name1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)(F)F)c2I)c1=O
InChIInChI=1S/C9H6F3IN4OS/c1-16-8(18)17(15-14-16)5-3-2-4-6(7(5)13)19-9(10,11)12/h2-4H,1H3
InChIKeySPMLQOZNHYOHPL-UHFFFAOYSA-N
XLogP2.18
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one (CID 126579450) is 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(SC(F)(F)F)c2I)c1=O.
What is the InChIKey of 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is SPMLQOZNHYOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN4OS/c1-16-8(18)17(15-14-16)5-3-2-4-6(7(5)13)19-9(10,11)12/h2-4H,1H3.
What are the key properties of 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 402.14 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126579450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).