pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate

C13H12N4O2 — CID 23541057

IUPACpent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate
SMILESCCC#CCOC(=O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C13H12N4O2/c1-2-3-4-9-19-13(18)11-7-5-10(6-8-11)12-14-16-17-15-12/h5-8H,2,9H2,1H3,(H,14,15,16,17)
InChIKeyFIDBCWBWGVYFGC-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.44
Rot. Bonds3

About pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate

pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate (PubChem CID 23541057) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Namepent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate
PubChem CID23541057
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Namepent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate
SMILESCCC#CCOC(=O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C13H12N4O2/c1-2-3-4-9-19-13(18)11-7-5-10(6-8-11)12-14-16-17-15-12/h5-8H,2,9H2,1H3,(H,14,15,16,17)
InChIKeyFIDBCWBWGVYFGC-UHFFFAOYSA-N
XLogP1.44
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate
CID 23540949
N-ethoxy-4-(2H-tetrazol-5-yl)benzamide
CID 60717193
4-(2H-tetrazol-5-yl)benzohydrazide
CID 43091169
cyclohexyl 4-(2H-tetrazol-5-yl)benzoate
CID 23540992
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 79384598
2-methyl-2-[[4-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 61261161
5-(4-ethylsulfanylphenyl)-2H-tetrazole
CID 82650245
ethyl 2-[methyl-[2-[4-(2H-tetrazol-5-yl)phenoxy]acetyl]amino]acetate
CID 146146539
methyl 2-[4-(2H-tetrazol-5-yl)phenoxy]acetate
CID 59205718
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
CID 175020702
CID 175020702
(2S)-2-amino-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 69315806

Frequently Asked Questions

What is the IUPAC name of pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate (CID 23541057) is pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate is CCC#CCOC(=O)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate?
The InChIKey is FIDBCWBWGVYFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-3-4-9-19-13(18)11-7-5-10(6-8-11)12-14-16-17-15-12/h5-8H,2,9H2,1H3,(H,14,15,16,17).
What are the key properties of pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate?
pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate has a molecular weight of 256.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ynyl 4-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 23541057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).