1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C18H16N4O2 — CID 140803984

IUPAC1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESC#Cc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C
InChIInChI=1S/C18H16N4O2/c1-4-14-9-7-10-16(22-18(23)21(3)19-20-22)15(14)12-24-17-11-6-5-8-13(17)2/h1,5-11H,12H2,2-3H3
InChIKeyRBJKDGYMYQSAFD-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.83
Rot. Bonds4

About 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140803984) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140803984
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESC#Cc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C
InChIInChI=1S/C18H16N4O2/c1-4-14-9-7-10-16(22-18(23)21(3)19-20-22)15(14)12-24-17-11-6-5-8-13(17)2/h1,5-11H,12H2,2-3H3
InChIKeyRBJKDGYMYQSAFD-UHFFFAOYSA-N
XLogP1.83
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-ethynylphenyl]-4-methyltetrazol-5-one
CID 140803884
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
CID 140803493
N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide
CID 118422289
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382578
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
CID 140740837
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-[2-[[6-(2-methoxyphenyl)-2-methyl-3-pyridinyl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121380873

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 140803984) is 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is C#Cc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C.
What is the InChIKey of 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is RBJKDGYMYQSAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-4-14-9-7-10-16(22-18(23)21(3)19-20-22)15(14)12-24-17-11-6-5-8-13(17)2/h1,5-11H,12H2,2-3H3.
What are the key properties of 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 320.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).