1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one

C17H15ClF2N4O3 — CID 140804089

IUPAC1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(Cl)cc1OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H15ClF2N4O3/c1-10-6-7-11(18)8-15(10)26-9-12-13(24-17(25)23(2)21-22-24)4-3-5-14(12)27-16(19)20/h3-8,16H,9H2,1-2H3
InChIKeyXGUYQNHEAVLKQY-UHFFFAOYSA-N
MW396.78 g/mol
LogP3.11
Rot. Bonds6

About 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one

1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 140804089) has the molecular formula C17H15ClF2N4O3 and a molecular weight of 396.78 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID140804089
Molecular FormulaC17H15ClF2N4O3
Molecular Weight396.78 g/mol
Exact Mass396.08
IUPAC Name1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(Cl)cc1OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H15ClF2N4O3/c1-10-6-7-11(18)8-15(10)26-9-12-13(24-17(25)23(2)21-22-24)4-3-5-14(12)27-16(19)20/h3-8,16H,9H2,1-2H3
InChIKeyXGUYQNHEAVLKQY-UHFFFAOYSA-N
XLogP3.11
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803681
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803629
1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 140721163
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803347
1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723894
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118300665
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 140804089) is 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one is Cc1ccc(Cl)cc1OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is XGUYQNHEAVLKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O3/c1-10-6-7-11(18)8-15(10)26-9-12-13(24-17(25)23(2)21-22-24)4-3-5-14(12)27-16(19)20/h3-8,16H,9H2,1-2H3.
What are the key properties of 1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 396.78 g/mol, XLogP of 3.11, 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-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140804089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).