1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one

C17H17FN4O2 — CID 140721163

IUPAC1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(C)c(OCc2c(F)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C17H17FN4O2/c1-11-7-8-12(2)16(9-11)24-10-13-14(18)5-4-6-15(13)22-17(23)21(3)19-20-22/h4-9H,10H2,1-3H3
InChIKeyAZMVHXHJKJHEKB-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.30
Rot. Bonds4

About 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one

1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 140721163) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID140721163
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(C)c(OCc2c(F)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C17H17FN4O2/c1-11-7-8-12(2)16(9-11)24-10-13-14(18)5-4-6-15(13)22-17(23)21(3)19-20-22/h4-9H,10H2,1-3H3
InChIKeyAZMVHXHJKJHEKB-UHFFFAOYSA-N
XLogP2.30
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803347
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804089
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803681
1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803930
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244092
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one
CID 140803904

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (CID 140721163) is 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is Cc1ccc(C)c(OCc2c(F)cccc2-n2nnn(C)c2=O)c1.
What is the InChIKey of 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is AZMVHXHJKJHEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-11-7-8-12(2)16(9-11)24-10-13-14(18)5-4-6-15(13)22-17(23)21(3)19-20-22/h4-9H,10H2,1-3H3.
What are the key properties of 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 328.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140721163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).