3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile

C12H9N7 — CID 58929376

IUPAC3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile
SMILESCn1nccc1-c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C12H9N7/c1-18-11(5-6-14-18)12-15-17-19(16-12)10-4-2-3-9(7-10)8-13/h2-7H,1H3
InChIKeyLLGUXNFDWQWOLV-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.93
Rot. Bonds2

About 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile

3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile (PubChem CID 58929376) has the molecular formula C12H9N7 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile
PubChem CID58929376
Molecular FormulaC12H9N7
Molecular Weight251.25 g/mol
Exact Mass251.09
IUPAC Name3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile
SMILESCn1nccc1-c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C12H9N7/c1-18-11(5-6-14-18)12-15-17-19(16-12)10-4-2-3-9(7-10)8-13/h2-7H,1H3
InChIKeyLLGUXNFDWQWOLV-UHFFFAOYSA-N
XLogP0.93
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile (CID 58929376) is 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile is Cn1nccc1-c1nnn(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile?
The InChIKey is LLGUXNFDWQWOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7/c1-18-11(5-6-14-18)12-15-17-19(16-12)10-4-2-3-9(7-10)8-13/h2-7H,1H3.
What are the key properties of 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile?
3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile has a molecular weight of 251.25 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylpyrazol-3-yl)tetrazol-2-yl]benzonitrile is sourced from PubChem (CID 58929376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).