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

C15H16FN5S — CID 17455061

IUPAC3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2nnnn2C2CCCCC2)c1
InChIInChI=1S/C15H16FN5S/c16-14-7-6-11(9-17)8-12(14)10-22-15-18-19-20-21(15)13-4-2-1-3-5-13/h6-8,13H,1-5,10H2
InChIKeyRIHQEBWKCKMNNK-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.48
Rot. Bonds4

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

3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 17455061) has the molecular formula C15H16FN5S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID17455061
Molecular FormulaC15H16FN5S
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2nnnn2C2CCCCC2)c1
InChIInChI=1S/C15H16FN5S/c16-14-7-6-11(9-17)8-12(14)10-22-15-18-19-20-21(15)13-4-2-1-3-5-13/h6-8,13H,1-5,10H2
InChIKeyRIHQEBWKCKMNNK-UHFFFAOYSA-N
XLogP3.48
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 17455061) is 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CSc2nnnn2C2CCCCC2)c1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is RIHQEBWKCKMNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5S/c16-14-7-6-11(9-17)8-12(14)10-22-15-18-19-20-21(15)13-4-2-1-3-5-13/h6-8,13H,1-5,10H2.
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 17455061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).