(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

C18H15N5O2 — CID 8825682

IUPAC(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)OCc3ccccc3C#N)n2)cc1
InChIInChI=1S/C18H15N5O2/c1-13-6-8-14(9-7-13)18-20-22-23(21-18)11-17(24)25-12-16-5-3-2-4-15(16)10-19/h2-9H,11-12H2,1H3
InChIKeyXKWZFQBILXSEGL-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.26
Rot. Bonds5

About (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (PubChem CID 8825682) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
PubChem CID8825682
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)OCc3ccccc3C#N)n2)cc1
InChIInChI=1S/C18H15N5O2/c1-13-6-8-14(9-7-13)18-20-22-23(21-18)11-17(24)25-12-16-5-3-2-4-15(16)10-19/h2-9H,11-12H2,1H3
InChIKeyXKWZFQBILXSEGL-UHFFFAOYSA-N
XLogP2.26
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (CID 8825682) is (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is Cc1ccc(-c2nnn(CC(=O)OCc3ccccc3C#N)n2)cc1.
What is the InChIKey of (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The InChIKey is XKWZFQBILXSEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-13-6-8-14(9-7-13)18-20-22-23(21-18)11-17(24)25-12-16-5-3-2-4-15(16)10-19/h2-9H,11-12H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate has a molecular weight of 333.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 8825682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).