3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile

C10H8FN5S — CID 17411327

IUPAC3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
SMILESCn1nnnc1SCc1ccc(C#N)cc1F
InChIInChI=1S/C10H8FN5S/c1-16-10(13-14-15-16)17-6-8-3-2-7(5-12)4-9(8)11/h2-4H,6H2,1H3
InChIKeyWHKOEJQGUJWTNN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.51
Rot. Bonds3

About 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile

3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile (PubChem CID 17411327) has the molecular formula C10H8FN5S and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
PubChem CID17411327
Molecular FormulaC10H8FN5S
Molecular Weight249.27 g/mol
Exact Mass249.05
IUPAC Name3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
SMILESCn1nnnc1SCc1ccc(C#N)cc1F
InChIInChI=1S/C10H8FN5S/c1-16-10(13-14-15-16)17-6-8-3-2-7(5-12)4-9(8)11/h2-4H,6H2,1H3
InChIKeyWHKOEJQGUJWTNN-UHFFFAOYSA-N
XLogP1.51
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2266188
Tetrazole, 5-(2,6-difluorobenzylthio)-1-methyl-
CID 581253
1-Methyl-5-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole
CID 2194106
1-Methyl-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 647032
5-(2-Fluoro-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 656320
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 2380776
4-(((1-Cyclopropyl-1h-tetrazol-5-yl)thio)methyl)benzonitrile
CID 9205013
5-(Diphenylmethylthio)-1-methyl-1,2,3,4-tetraazole
CID 673947
5-(benzylsulfanyl)-1-methyl-1H-tetrazole
CID 2141459
3-[(1-Ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 17461896
1-Methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 45856112
2-[[1-(2,2,2-Trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 53563051

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile (CID 17411327) is 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile is Cn1nnnc1SCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The InChIKey is WHKOEJQGUJWTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5S/c1-16-10(13-14-15-16)17-6-8-3-2-7(5-12)4-9(8)11/h2-4H,6H2,1H3.
What are the key properties of 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile has a molecular weight of 249.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 17411327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).