4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile

C13H14FN5O — CID 121300465

IUPAC4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
SMILESCn1nnn(-c2cc(C(C)(C)C)c(F)cc2C#N)c1=O
InChIInChI=1S/C13H14FN5O/c1-13(2,3)9-6-11(8(7-15)5-10(9)14)19-12(20)18(4)16-17-19/h5-6H,1-4H3
InChIKeyPWHQQRDPWBVAHV-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.27
Rot. Bonds1

About 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile

4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile (PubChem CID 121300465) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
PubChem CID121300465
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
SMILESCn1nnn(-c2cc(C(C)(C)C)c(F)cc2C#N)c1=O
InChIInChI=1S/C13H14FN5O/c1-13(2,3)9-6-11(8(7-15)5-10(9)14)19-12(20)18(4)16-17-19/h5-6H,1-4H3
InChIKeyPWHQQRDPWBVAHV-UHFFFAOYSA-N
XLogP1.27
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile?
The IUPAC name of 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile (CID 121300465) is 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile?
The canonical SMILES for 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile is Cn1nnn(-c2cc(C(C)(C)C)c(F)cc2C#N)c1=O.
What is the InChIKey of 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile?
The InChIKey is PWHQQRDPWBVAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O/c1-13(2,3)9-6-11(8(7-15)5-10(9)14)19-12(20)18(4)16-17-19/h5-6H,1-4H3.
What are the key properties of 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile?
4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile has a molecular weight of 275.29 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)benzonitrile is sourced from PubChem (CID 121300465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).