3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile

C11H10FN5S — CID 17461896

IUPAC3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCCn1nnnc1SCc1cc(C#N)ccc1F
InChIInChI=1S/C11H10FN5S/c1-2-17-11(14-15-16-17)18-7-9-5-8(6-13)3-4-10(9)12/h3-5H,2,7H2,1H3
InChIKeyVKCAQWAJTUWFHI-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.00
Rot. Bonds4

About 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile

3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 17461896) has the molecular formula C11H10FN5S and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID17461896
Molecular FormulaC11H10FN5S
Molecular Weight263.30 g/mol
Exact Mass263.06
IUPAC Name3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCCn1nnnc1SCc1cc(C#N)ccc1F
InChIInChI=1S/C11H10FN5S/c1-2-17-11(14-15-16-17)18-7-9-5-8(6-13)3-4-10(9)12/h3-5H,2,7H2,1H3
InChIKeyVKCAQWAJTUWFHI-UHFFFAOYSA-N
XLogP2.00
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 17461896) is 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile is CCn1nnnc1SCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is VKCAQWAJTUWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5S/c1-2-17-11(14-15-16-17)18-7-9-5-8(6-13)3-4-10(9)12/h3-5H,2,7H2,1H3.
What are the key properties of 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 17461896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).