1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

C13H11F2N5O3S — CID 140723894

IUPAC1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)F)c2COc2nccs2)c1=O
InChIInChI=1S/C13H11F2N5O3S/c1-19-13(21)20(18-17-19)9-3-2-4-10(23-11(14)15)8(9)7-22-12-16-5-6-24-12/h2-6,11H,7H2,1H3
InChIKeyKEWLKVIWXJYURP-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.60
Rot. Bonds6

About 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140723894) has the molecular formula C13H11F2N5O3S and a molecular weight of 355.33 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140723894
Molecular FormulaC13H11F2N5O3S
Molecular Weight355.33 g/mol
Exact Mass355.06
IUPAC Name1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)F)c2COc2nccs2)c1=O
InChIInChI=1S/C13H11F2N5O3S/c1-19-13(21)20(18-17-19)9-3-2-4-10(23-11(14)15)8(9)7-22-12-16-5-6-24-12/h2-6,11H,7H2,1H3
InChIKeyKEWLKVIWXJYURP-UHFFFAOYSA-N
XLogP1.60
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140723894) is 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(OC(F)F)c2COc2nccs2)c1=O.
What is the InChIKey of 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is KEWLKVIWXJYURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O3S/c1-19-13(21)20(18-17-19)9-3-2-4-10(23-11(14)15)8(9)7-22-12-16-5-6-24-12/h2-6,11H,7H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 355.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140723894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).