3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile

C12H11ClN4S — CID 47170801

IUPAC3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1nnsc1Cl
InChIInChI=1S/C12H11ClN4S/c1-17(8-11-12(13)18-16-15-11)7-10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3
InChIKeyXBHQHIVYLDFGGL-UHFFFAOYSA-N
MW278.77 g/mol
LogP2.70
Rot. Bonds4

About 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile

3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile (PubChem CID 47170801) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile
PubChem CID47170801
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1nnsc1Cl
InChIInChI=1S/C12H11ClN4S/c1-17(8-11-12(13)18-16-15-11)7-10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3
InChIKeyXBHQHIVYLDFGGL-UHFFFAOYSA-N
XLogP2.70
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile (CID 47170801) is 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)Cc1nnsc1Cl.
What is the InChIKey of 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is XBHQHIVYLDFGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-17(8-11-12(13)18-16-15-11)7-10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3.
What are the key properties of 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile?
3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 278.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 47170801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).