1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one

C13H10F3N5O3S — CID 140723829

IUPAC1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)(F)F)c2COc2nccs2)c1=O
InChIInChI=1S/C13H10F3N5O3S/c1-20-12(22)21(19-18-20)9-3-2-4-10(24-13(14,15)16)8(9)7-23-11-17-5-6-25-11/h2-6H,7H2,1H3
InChIKeyDDQFSTPRONSLSL-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.90
Rot. Bonds5

About 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one

1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one (PubChem CID 140723829) has the molecular formula C13H10F3N5O3S and a molecular weight of 373.32 g/mol. Its IUPAC name is 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one
PubChem CID140723829
Molecular FormulaC13H10F3N5O3S
Molecular Weight373.32 g/mol
Exact Mass373.05
IUPAC Name1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)(F)F)c2COc2nccs2)c1=O
InChIInChI=1S/C13H10F3N5O3S/c1-20-12(22)21(19-18-20)9-3-2-4-10(24-13(14,15)16)8(9)7-23-11-17-5-6-25-11/h2-6H,7H2,1H3
InChIKeyDDQFSTPRONSLSL-UHFFFAOYSA-N
XLogP1.90
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723894
1-[3-ethyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723864
1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723950
1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940
1-[5-fluoro-3-methyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723965
1-[3-ethyl-5-fluoro-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723888
1-[3-ethoxy-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707195

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one (CID 140723829) is 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one is Cn1nnn(-c2cccc(OC(F)(F)F)c2COc2nccs2)c1=O.
What is the InChIKey of 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one?
The InChIKey is DDQFSTPRONSLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O3S/c1-20-12(22)21(19-18-20)9-3-2-4-10(24-13(14,15)16)8(9)7-23-11-17-5-6-25-11/h2-6H,7H2,1H3.
What are the key properties of 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one?
1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one has a molecular weight of 373.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one is sourced from PubChem (CID 140723829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).