2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile

C17H15N5S — CID 8692882

IUPAC2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccc(C)c(-n2nnnc2SCc2ccccc2C#N)c1
InChIInChI=1S/C17H15N5S/c1-12-7-8-13(2)16(9-12)22-17(19-20-21-22)23-11-15-6-4-3-5-14(15)10-18/h3-9H,11H2,1-2H3
InChIKeyLUXKAUJHXFKSOY-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.44
Rot. Bonds4

About 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile

2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile (PubChem CID 8692882) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile
PubChem CID8692882
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccc(C)c(-n2nnnc2SCc2ccccc2C#N)c1
InChIInChI=1S/C17H15N5S/c1-12-7-8-13(2)16(9-12)22-17(19-20-21-22)23-11-15-6-4-3-5-14(15)10-18/h3-9H,11H2,1-2H3
InChIKeyLUXKAUJHXFKSOY-UHFFFAOYSA-N
XLogP3.44
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]tetrazole
CID 7878057
5-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647121
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 18777070
5-[(2-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 696926
1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
1-(difluoromethyl)-2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole
CID 16625090
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7207755
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
1-(2,5-dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844
5-[(2,4-dichlorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 2390682
5-[(2-methoxyphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647181

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile (CID 8692882) is 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile is Cc1ccc(C)c(-n2nnnc2SCc2ccccc2C#N)c1.
What is the InChIKey of 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile?
The InChIKey is LUXKAUJHXFKSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-12-7-8-13(2)16(9-12)22-17(19-20-21-22)23-11-15-6-4-3-5-14(15)10-18/h3-9H,11H2,1-2H3.
What are the key properties of 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile?
2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile has a molecular weight of 321.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 8692882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).