1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C20H22N4O2 — CID 140719176

IUPAC1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1ccccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H22N4O2/c1-3-14-7-4-5-10-19(14)26-13-17-16(15-11-12-15)8-6-9-18(17)24-20(25)23(2)21-22-24/h4-10,15H,3,11-13H2,1-2H3
InChIKeyXNYFWICMOJHIGO-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.98
Rot. Bonds6

About 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140719176) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140719176
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1ccccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H22N4O2/c1-3-14-7-4-5-10-19(14)26-13-17-16(15-11-12-15)8-6-9-18(17)24-20(25)23(2)21-22-24/h4-10,15H,3,11-13H2,1-2H3
InChIKeyXNYFWICMOJHIGO-UHFFFAOYSA-N
XLogP2.98
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 140719176) is 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is CCc1ccccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is XNYFWICMOJHIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-14-7-4-5-10-19(14)26-13-17-16(15-11-12-15)8-6-9-18(17)24-20(25)23(2)21-22-24/h4-10,15H,3,11-13H2,1-2H3.
What are the key properties of 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 350.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140719176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).