5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole

C17H14N4O — CID 139773547

IUPAC5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESC#Cc1cccc(-c2nnn(Cc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C17H14N4O/c1-3-13-5-4-6-15(11-13)17-18-20-21(19-17)12-14-7-9-16(22-2)10-8-14/h1,4-11H,12H2,2H3
InChIKeyMLYWOBKKWSLAOB-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.38
Rot. Bonds4

About 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole

5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 139773547) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
PubChem CID139773547
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESC#Cc1cccc(-c2nnn(Cc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C17H14N4O/c1-3-13-5-4-6-15(11-13)17-18-20-21(19-17)12-14-7-9-16(22-2)10-8-14/h1,4-11H,12H2,2H3
InChIKeyMLYWOBKKWSLAOB-UHFFFAOYSA-N
XLogP2.38
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole
CID 139773609
2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole
CID 139773591
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
3-bromo-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine
CID 139773721
5-(3-fluorophenyl)-2-[2-(4-methoxyphenoxy)ethyl]tetrazole
CID 9397244
4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 68979337
5-(3-methoxyphenyl)-2-(2H-tetrazol-5-ylmethyl)tetrazole
CID 861082
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline
CID 119053622
3-(4-chlorophenyl)-5-[[5-(3-methoxyphenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17497344
3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]aniline
CID 119053620
2-(4-methoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,3,4-oxadiazole
CID 27914512

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole (CID 139773547) is 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole is C#Cc1cccc(-c2nnn(Cc3ccc(OC)cc3)n2)c1.
What is the InChIKey of 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is MLYWOBKKWSLAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-3-13-5-4-6-15(11-13)17-18-20-21(19-17)12-14-7-9-16(22-2)10-8-14/h1,4-11H,12H2,2H3.
What are the key properties of 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole?
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 290.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 139773547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).