1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one

C18H17FN4O3 — CID 90262088

IUPAC1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(F)c2COc2ccc(O)cc2C2CC2)c1=O
InChIInChI=1S/C18H17FN4O3/c1-22-18(25)23(21-20-22)16-4-2-3-15(19)14(16)10-26-17-8-7-12(24)9-13(17)11-5-6-11/h2-4,7-9,11,24H,5-6,10H2,1H3
InChIKeyWMWXGSSVXLLKHC-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.27
Rot. Bonds5

About 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one

1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 90262088) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID90262088
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(F)c2COc2ccc(O)cc2C2CC2)c1=O
InChIInChI=1S/C18H17FN4O3/c1-22-18(25)23(21-20-22)16-4-2-3-15(19)14(16)10-26-17-8-7-12(24)9-13(17)11-5-6-11/h2-4,7-9,11,24H,5-6,10H2,1H3
InChIKeyWMWXGSSVXLLKHC-UHFFFAOYSA-N
XLogP2.27
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (CID 90262088) is 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(F)c2COc2ccc(O)cc2C2CC2)c1=O.
What is the InChIKey of 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is WMWXGSSVXLLKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-22-18(25)23(21-20-22)16-4-2-3-15(19)14(16)10-26-17-8-7-12(24)9-13(17)11-5-6-11/h2-4,7-9,11,24H,5-6,10H2,1H3.
What are the key properties of 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 356.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).