(5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate

C12H15N5O2 — CID 10635143

IUPAC(5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnnc1-c1ccncc1
InChIInChI=1S/C12H15N5O2/c1-12(2,3)11(18)19-8-17-10(14-15-16-17)9-4-6-13-7-5-9/h4-7H,8H2,1-3H3
InChIKeyKULYBHGWCZJSSF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.28
Rot. Bonds3

About (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate

(5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 10635143) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate
PubChem CID10635143
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name(5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnnc1-c1ccncc1
InChIInChI=1S/C12H15N5O2/c1-12(2,3)11(18)19-8-17-10(14-15-16-17)9-4-6-13-7-5-9/h4-7H,8H2,1-3H3
InChIKeyKULYBHGWCZJSSF-UHFFFAOYSA-N
XLogP1.28
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate (CID 10635143) is (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1nnnc1-c1ccncc1.
What is the InChIKey of (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is KULYBHGWCZJSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-12(2,3)11(18)19-8-17-10(14-15-16-17)9-4-6-13-7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate?
(5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 261.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10635143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).