1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one

C20H20N4O2 — CID 140803493

IUPAC1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
SMILESCC#Cc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1CC
InChIInChI=1S/C20H20N4O2/c1-4-9-16-11-8-12-18(24-20(25)23(3)21-22-24)17(16)14-26-19-13-7-6-10-15(19)5-2/h6-8,10-13H,5,14H2,1-3H3
InChIKeyNWVJUIQIWVYMDY-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one

1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one (PubChem CID 140803493) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
PubChem CID140803493
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
SMILESCC#Cc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1CC
InChIInChI=1S/C20H20N4O2/c1-4-9-16-11-8-12-18(24-20(25)23(3)21-22-24)17(16)14-26-19-13-7-6-10-15(19)5-2/h6-8,10-13H,5,14H2,1-3H3
InChIKeyNWVJUIQIWVYMDY-UHFFFAOYSA-N
XLogP2.48
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719218
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 140804012
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707203
1-[3-ethyl-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707238
1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118967377
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90266775
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511
1-[3-ethyl-2-(pyridin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707252
1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one (CID 140803493) is 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one is CC#Cc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1CC.
What is the InChIKey of 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one?
The InChIKey is NWVJUIQIWVYMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-9-16-11-8-12-18(24-20(25)23(3)21-22-24)17(16)14-26-19-13-7-6-10-15(19)5-2/h6-8,10-13H,5,14H2,1-3H3.
What are the key properties of 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one?
1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one has a molecular weight of 348.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).