2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile

C12H13N5S — CID 51184736

IUPAC2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCc1cccc(C)c1-n1nnnc1SC(C)C#N
InChIInChI=1S/C12H13N5S/c1-8-5-4-6-9(2)11(8)17-12(14-15-16-17)18-10(3)7-13/h4-6,10H,1-3H3
InChIKeyVTWWGUAKPKEAQY-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.28
Rot. Bonds3

About 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile (PubChem CID 51184736) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
PubChem CID51184736
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCc1cccc(C)c1-n1nnnc1SC(C)C#N
InChIInChI=1S/C12H13N5S/c1-8-5-4-6-9(2)11(8)17-12(14-15-16-17)18-10(3)7-13/h4-6,10H,1-3H3
InChIKeyVTWWGUAKPKEAQY-UHFFFAOYSA-N
XLogP2.28
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
CID 47110053
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 51210202
N-(3-cyanophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51184709
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 2608905
(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306742
(2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 94813576
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26650190
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7660959
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11911455
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile (CID 51184736) is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile is Cc1cccc(C)c1-n1nnnc1SC(C)C#N.
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The InChIKey is VTWWGUAKPKEAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-5-4-6-9(2)11(8)17-12(14-15-16-17)18-10(3)7-13/h4-6,10H,1-3H3.
What are the key properties of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile has a molecular weight of 259.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile is sourced from PubChem (CID 51184736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).