1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

C16H11Cl2F3N4O3 — CID 140803888

IUPAC1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)(F)F)c2COc2cc(Cl)ccc2Cl)c1=O
InChIInChI=1S/C16H11Cl2F3N4O3/c1-24-15(26)25(23-22-24)12-3-2-4-13(28-16(19,20)21)10(12)8-27-14-7-9(17)5-6-11(14)18/h2-7H,8H2,1H3
InChIKeyJPWOUAPAUUNUPQ-UHFFFAOYSA-N
MW435.19 g/mol
LogP3.75
Rot. Bonds5

About 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 140803888) has the molecular formula C16H11Cl2F3N4O3 and a molecular weight of 435.19 g/mol. Its IUPAC name is 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID140803888
Molecular FormulaC16H11Cl2F3N4O3
Molecular Weight435.19 g/mol
Exact Mass434.02
IUPAC Name1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)(F)F)c2COc2cc(Cl)ccc2Cl)c1=O
InChIInChI=1S/C16H11Cl2F3N4O3/c1-24-15(26)25(23-22-24)12-3-2-4-13(28-16(19,20)21)10(12)8-27-14-7-9(17)5-6-11(14)18/h2-7H,8H2,1H3
InChIKeyJPWOUAPAUUNUPQ-UHFFFAOYSA-N
XLogP3.75
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.19
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803629
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804089
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940
1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one
CID 140723829
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-ethynylphenyl]-4-methyltetrazol-5-one
CID 140803884

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 140803888) is 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(OC(F)(F)F)c2COc2cc(Cl)ccc2Cl)c1=O.
What is the InChIKey of 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is JPWOUAPAUUNUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O3/c1-24-15(26)25(23-22-24)12-3-2-4-13(28-16(19,20)21)10(12)8-27-14-7-9(17)5-6-11(14)18/h2-7H,8H2,1H3.
What are the key properties of 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 435.19 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).