1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one

C19H17F3N4O2 — CID 140803655

IUPAC1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC=C(C)c1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O2/c1-12(2)13-7-6-9-16(26-18(27)25(3)23-24-26)14(13)11-28-17-10-5-4-8-15(17)19(20,21)22/h4-10H,1,11H2,2-3H3
InChIKeyAZFYHVCIXOOSJA-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.60
Rot. Bonds5

About 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one

1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 140803655) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID140803655
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC=C(C)c1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O2/c1-12(2)13-7-6-9-16(26-18(27)25(3)23-24-26)14(13)11-28-17-10-5-4-8-15(17)19(20,21)22/h4-10H,1,11H2,2-3H3
InChIKeyAZFYHVCIXOOSJA-UHFFFAOYSA-N
XLogP3.60
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803661
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262202
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 118244103
1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803629
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-ethynylphenyl]-4-methyltetrazol-5-one
CID 140803884
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073
1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 118965581
1-[3-(difluoromethylsulfanyl)-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803988
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940
1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 140804012

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one (CID 140803655) is 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one is C=C(C)c1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C(F)(F)F.
What is the InChIKey of 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is AZFYHVCIXOOSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-12(2)13-7-6-9-16(26-18(27)25(3)23-24-26)14(13)11-28-17-10-5-4-8-15(17)19(20,21)22/h4-10H,1,11H2,2-3H3.
What are the key properties of 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 390.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 140803655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).