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

C14H14FN5S — CID 17455063

IUPAC3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2nnnn2C2CCCC2)c1
InChIInChI=1S/C14H14FN5S/c15-13-6-5-10(8-16)7-11(13)9-21-14-17-18-19-20(14)12-3-1-2-4-12/h5-7,12H,1-4,9H2
InChIKeyAVWVBQPZZTXMFL-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.09
Rot. Bonds4

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

3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 17455063) has the molecular formula C14H14FN5S and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID17455063
Molecular FormulaC14H14FN5S
Molecular Weight303.37 g/mol
Exact Mass303.10
IUPAC Name3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2nnnn2C2CCCC2)c1
InChIInChI=1S/C14H14FN5S/c15-13-6-5-10(8-16)7-11(13)9-21-14-17-18-19-20(14)12-3-1-2-4-12/h5-7,12H,1-4,9H2
InChIKeyAVWVBQPZZTXMFL-UHFFFAOYSA-N
XLogP3.09
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 17455063) is 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CSc2nnnn2C2CCCC2)c1.
What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is AVWVBQPZZTXMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5S/c15-13-6-5-10(8-16)7-11(13)9-21-14-17-18-19-20(14)12-3-1-2-4-12/h5-7,12H,1-4,9H2.
What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 17455063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).