4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile

C13H12ClFN4S — CID 47038996

IUPAC4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile
SMILESCCN(Cc1ccc(C#N)cc1F)Cc1nnsc1Cl
InChIInChI=1S/C13H12ClFN4S/c1-2-19(8-12-13(14)20-18-17-12)7-10-4-3-9(6-16)5-11(10)15/h3-5H,2,7-8H2,1H3
InChIKeyQPPOLRPAKZCVFD-UHFFFAOYSA-N
MW310.79 g/mol
LogP3.22
Rot. Bonds5

About 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile

4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile (PubChem CID 47038996) has the molecular formula C13H12ClFN4S and a molecular weight of 310.79 g/mol. Its IUPAC name is 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile
PubChem CID47038996
Molecular FormulaC13H12ClFN4S
Molecular Weight310.79 g/mol
Exact Mass310.05
IUPAC Name4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile
SMILESCCN(Cc1ccc(C#N)cc1F)Cc1nnsc1Cl
InChIInChI=1S/C13H12ClFN4S/c1-2-19(8-12-13(14)20-18-17-12)7-10-4-3-9(6-16)5-11(10)15/h3-5H,2,7-8H2,1H3
InChIKeyQPPOLRPAKZCVFD-UHFFFAOYSA-N
XLogP3.22
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile (CID 47038996) is 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile is CCN(Cc1ccc(C#N)cc1F)Cc1nnsc1Cl.
What is the InChIKey of 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile?
The InChIKey is QPPOLRPAKZCVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4S/c1-2-19(8-12-13(14)20-18-17-12)7-10-4-3-9(6-16)5-11(10)15/h3-5H,2,7-8H2,1H3.
What are the key properties of 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile?
4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile has a molecular weight of 310.79 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 47038996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).