1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one

C18H16ClF3N4O2 — CID 118244103

IUPAC1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C)c(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N4O2/c1-10-7-11(2)16(8-14(10)19)28-9-12-13(18(20,21)22)5-4-6-15(12)26-17(27)25(3)23-24-26/h4-8H,9H2,1-3H3
InChIKeyQOCSQNNHQPBVHI-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.83
Rot. Bonds4

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

1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 118244103) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID118244103
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC Name1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C)c(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N4O2/c1-10-7-11(2)16(8-14(10)19)28-9-12-13(18(20,21)22)5-4-6-15(12)26-17(27)25(3)23-24-26/h4-8H,9H2,1-3H3
InChIKeyQOCSQNNHQPBVHI-UHFFFAOYSA-N
XLogP3.83
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (CID 118244103) is 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is Cc1cc(C)c(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is QOCSQNNHQPBVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c1-10-7-11(2)16(8-14(10)19)28-9-12-13(18(20,21)22)5-4-6-15(12)26-17(27)25(3)23-24-26/h4-8H,9H2,1-3H3.
What are the key properties of 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 412.80 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118244103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).