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

C11H11N5S — CID 18777070

IUPAC2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
SMILESCc1ccc(C)c(-n2nnnc2SCC#N)c1
InChIInChI=1S/C11H11N5S/c1-8-3-4-9(2)10(7-8)16-11(13-14-15-16)17-6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyZORBVNIECSTWQF-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.89
Rot. Bonds3

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

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile (PubChem CID 18777070) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
PubChem CID18777070
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
SMILESCc1ccc(C)c(-n2nnnc2SCC#N)c1
InChIInChI=1S/C11H11N5S/c1-8-3-4-9(2)10(7-8)16-11(13-14-15-16)17-6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyZORBVNIECSTWQF-UHFFFAOYSA-N
XLogP1.89
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 2615933
2-[[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 8692882
1-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]tetrazole
CID 7878057
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 84602417
(2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile
CID 7877812
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605
1-(2,5-dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844
5-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647121
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile (CID 18777070) is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile is Cc1ccc(C)c(-n2nnnc2SCC#N)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile?
The InChIKey is ZORBVNIECSTWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c1-8-3-4-9(2)10(7-8)16-11(13-14-15-16)17-6-5-12/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile?
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile has a molecular weight of 245.31 g/mol, XLogP of 1.89, 3 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]sulfanylacetonitrile is sourced from PubChem (CID 18777070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).