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

C16H12FN5S — CID 17411326

IUPAC4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2nnnn2Cc2ccccc2)c(F)c1
InChIInChI=1S/C16H12FN5S/c17-15-8-13(9-18)6-7-14(15)11-23-16-19-20-21-22(16)10-12-4-2-1-3-5-12/h1-8H,10-11H2
InChIKeyDMECJXBFQBUGIA-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.02
Rot. Bonds5

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

4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 17411326) has the molecular formula C16H12FN5S and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID17411326
Molecular FormulaC16H12FN5S
Molecular Weight325.37 g/mol
Exact Mass325.08
IUPAC Name4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2nnnn2Cc2ccccc2)c(F)c1
InChIInChI=1S/C16H12FN5S/c17-15-8-13(9-18)6-7-14(15)11-23-16-19-20-21-22(16)10-12-4-2-1-3-5-12/h1-8H,10-11H2
InChIKeyDMECJXBFQBUGIA-UHFFFAOYSA-N
XLogP3.02
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile (CID 17411326) is 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile is N#Cc1ccc(CSc2nnnn2Cc2ccccc2)c(F)c1.
What is the InChIKey of 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is DMECJXBFQBUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5S/c17-15-8-13(9-18)6-7-14(15)11-23-16-19-20-21-22(16)10-12-4-2-1-3-5-12/h1-8H,10-11H2.
What are the key properties of 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 325.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 17411326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).