1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one

C19H18ClF3N4O3 — CID 140803629

IUPAC1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
SMILESCC(C)Oc1cccc(-n2nnn(C)c2=O)c1COc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C19H18ClF3N4O3/c1-11(2)30-16-6-4-5-15(27-18(28)26(3)24-25-27)13(16)10-29-17-9-12(20)7-8-14(17)19(21,22)23/h4-9,11H,10H2,1-3H3
InChIKeyPTKJRCGPFKVDRE-UHFFFAOYSA-N
MW442.83 g/mol
LogP4.00
Rot. Bonds6

About 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one

1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one (PubChem CID 140803629) has the molecular formula C19H18ClF3N4O3 and a molecular weight of 442.83 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
PubChem CID140803629
Molecular FormulaC19H18ClF3N4O3
Molecular Weight442.83 g/mol
Exact Mass442.10
IUPAC Name1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
SMILESCC(C)Oc1cccc(-n2nnn(C)c2=O)c1COc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C19H18ClF3N4O3/c1-11(2)30-16-6-4-5-15(27-18(28)26(3)24-25-27)13(16)10-29-17-9-12(20)7-8-14(17)19(21,22)23/h4-9,11H,10H2,1-3H3
InChIKeyPTKJRCGPFKVDRE-UHFFFAOYSA-N
XLogP4.00
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-ethynylphenyl]-4-methyltetrazol-5-one
CID 140803884
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804089
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803661
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-[3-(difluoromethylsulfanyl)-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803988
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 118244103
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 140803655

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one (CID 140803629) is 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one is CC(C)Oc1cccc(-n2nnn(C)c2=O)c1COc1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is PTKJRCGPFKVDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3/c1-11(2)30-16-6-4-5-15(27-18(28)26(3)24-25-27)13(16)10-29-17-9-12(20)7-8-14(17)19(21,22)23/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 442.83 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).