3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile

C22H20N6OS — CID 55368852

IUPAC3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile
SMILESCc1ccc(-n2nnnc2SCC(=O)c2cn(CCC#N)c3ccccc23)cc1C
InChIInChI=1S/C22H20N6OS/c1-15-8-9-17(12-16(15)2)28-22(24-25-26-28)30-14-21(29)19-13-27(11-5-10-23)20-7-4-3-6-18(19)20/h3-4,6-9,12-13H,5,11,14H2,1-2H3
InChIKeyZWGHHQLSDRONNW-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.12
Rot. Bonds7

About 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile

3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile (PubChem CID 55368852) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile
PubChem CID55368852
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile
SMILESCc1ccc(-n2nnnc2SCC(=O)c2cn(CCC#N)c3ccccc23)cc1C
InChIInChI=1S/C22H20N6OS/c1-15-8-9-17(12-16(15)2)28-22(24-25-26-28)30-14-21(29)19-13-27(11-5-10-23)20-7-4-3-6-18(19)20/h3-4,6-9,12-13H,5,11,14H2,1-2H3
InChIKeyZWGHHQLSDRONNW-UHFFFAOYSA-N
XLogP4.12
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)ethanone
CID 7661487
3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55311984
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 112782394
3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 16534923
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 7661485
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551
3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55496261
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile (CID 55368852) is 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile is Cc1ccc(-n2nnnc2SCC(=O)c2cn(CCC#N)c3ccccc23)cc1C.
What is the InChIKey of 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile?
The InChIKey is ZWGHHQLSDRONNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-15-8-9-17(12-16(15)2)28-22(24-25-26-28)30-14-21(29)19-13-27(11-5-10-23)20-7-4-3-6-18(19)20/h3-4,6-9,12-13H,5,11,14H2,1-2H3.
What are the key properties of 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile?
3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile has a molecular weight of 416.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55368852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).