4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile

C13H15N5S — CID 84602417

IUPAC4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
SMILESCc1ccc(-n2nnnc2SCCCC#N)c(C)c1
InChIInChI=1S/C13H15N5S/c1-10-5-6-12(11(2)9-10)18-13(15-16-17-18)19-8-4-3-7-14/h5-6,9H,3-4,8H2,1-2H3
InChIKeyHVPGEHVVOZQJEL-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.68
Rot. Bonds5

About 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile

4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile (PubChem CID 84602417) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
PubChem CID84602417
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
SMILESCc1ccc(-n2nnnc2SCCCC#N)c(C)c1
InChIInChI=1S/C13H15N5S/c1-10-5-6-12(11(2)9-10)18-13(15-16-17-18)19-8-4-3-7-14/h5-6,9H,3-4,8H2,1-2H3
InChIKeyHVPGEHVVOZQJEL-UHFFFAOYSA-N
XLogP2.68
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931313
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 7674233
1-(2,4-dimethylphenyl)-5-[(2S)-2-methylbutyl]sulfanyltetrazole
CID 97222986
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 18777070
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647
1-(2,4-dimethylphenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]tetrazole
CID 112776173
1-(2,4-dimethylphenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 7352304
1-(2,4-dimethylphenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]tetrazole
CID 4811763
5-[(4-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 2485632
N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 31099090
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 17403499
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile (CID 84602417) is 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile is Cc1ccc(-n2nnnc2SCCCC#N)c(C)c1.
What is the InChIKey of 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The InChIKey is HVPGEHVVOZQJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-10-5-6-12(11(2)9-10)18-13(15-16-17-18)19-8-4-3-7-14/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile?
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile has a molecular weight of 273.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile is sourced from PubChem (CID 84602417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).