2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile

C16H12FN5S — CID 9030085

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile
SMILESCc1cccc(-n2nnnc2Sc2cccc(F)c2C#N)c1C
InChIInChI=1S/C16H12FN5S/c1-10-5-3-7-14(11(10)2)22-16(19-20-21-22)23-15-8-4-6-13(17)12(15)9-18/h3-8H,1-2H3
InChIKeyAPCWYHIEGFQUOZ-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.44
Rot. Bonds3

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile (PubChem CID 9030085) has the molecular formula C16H12FN5S and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile
PubChem CID9030085
Molecular FormulaC16H12FN5S
Molecular Weight325.37 g/mol
Exact Mass325.08
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile
SMILESCc1cccc(-n2nnnc2Sc2cccc(F)c2C#N)c1C
InChIInChI=1S/C16H12FN5S/c1-10-5-3-7-14(11(10)2)22-16(19-20-21-22)23-15-8-4-6-13(17)12(15)9-18/h3-8H,1-2H3
InChIKeyAPCWYHIEGFQUOZ-UHFFFAOYSA-N
XLogP3.44
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dimethylphenyl)-5-methylsulfanyltetrazole
CID 60519571
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8798481
2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile
CID 51322515
2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 78911034
4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
CID 9338829
3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60515030
2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 79522451
2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 79522608
6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 86907437
6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17418450
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 8797844

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile (CID 9030085) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile is Cc1cccc(-n2nnnc2Sc2cccc(F)c2C#N)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile?
The InChIKey is APCWYHIEGFQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5S/c1-10-5-3-7-14(11(10)2)22-16(19-20-21-22)23-15-8-4-6-13(17)12(15)9-18/h3-8H,1-2H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile has a molecular weight of 325.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile is sourced from PubChem (CID 9030085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).