1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C19H20F2N4O2 — CID 118244092

IUPAC1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C)c(OCc2c(C(F)F)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C19H20F2N4O2/c1-11-8-13(3)17(9-12(11)2)27-10-15-14(18(20)21)6-5-7-16(15)25-19(26)24(4)22-23-25/h5-9,18H,10H2,1-4H3
InChIKeyBYZVEMGVMAYKST-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.41
Rot. Bonds5

About 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118244092) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118244092
Molecular FormulaC19H20F2N4O2
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C)c(OCc2c(C(F)F)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C19H20F2N4O2/c1-11-8-13(3)17(9-12(11)2)27-10-15-14(18(20)21)6-5-7-16(15)25-19(26)24(4)22-23-25/h5-9,18H,10H2,1-4H3
InChIKeyBYZVEMGVMAYKST-UHFFFAOYSA-N
XLogP3.41
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 118244092) is 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(C)c(OCc2c(C(F)F)cccc2-n2nnn(C)c2=O)cc1C.
What is the InChIKey of 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is BYZVEMGVMAYKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c1-11-8-13(3)17(9-12(11)2)27-10-15-14(18(20)21)6-5-7-16(15)25-19(26)24(4)22-23-25/h5-9,18H,10H2,1-4H3.
What are the key properties of 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 374.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118244092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).