(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate

C16H11N5O2 — CID 41194671

IUPAC(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate
SMILESN#Cc1ccc(COC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C16H11N5O2/c17-9-12-4-6-13(7-5-12)10-23-16(22)14-2-1-3-15(8-14)21-11-18-19-20-21/h1-8,11H,10H2
InChIKeyAYJFVUUPOQGAFY-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.89
Rot. Bonds4

About (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate

(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate (PubChem CID 41194671) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate
PubChem CID41194671
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate
SMILESN#Cc1ccc(COC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C16H11N5O2/c17-9-12-4-6-13(7-5-12)10-23-16(22)14-2-1-3-15(8-14)21-11-18-19-20-21/h1-8,11H,10H2
InChIKeyAYJFVUUPOQGAFY-UHFFFAOYSA-N
XLogP1.89
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194676
(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126231804
(2-fluorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 30393199
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(tetrazol-1-yl)benzoate
CID 55730925
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 30431324
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 41195211
(4-cyanophenyl)methyl 4-(benzimidazol-1-yl)benzoate
CID 4792894

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate (CID 41194671) is (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate is N#Cc1ccc(COC(=O)c2cccc(-n3cnnn3)c2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate?
The InChIKey is AYJFVUUPOQGAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-9-12-4-6-13(7-5-12)10-23-16(22)14-2-1-3-15(8-14)21-11-18-19-20-21/h1-8,11H,10H2.
What are the key properties of (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate?
(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate has a molecular weight of 305.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 41194671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).