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

C7H9ClN4S — CID 43408558

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile
SMILESCN(CCC#N)Cc1nnsc1Cl
InChIInChI=1S/C7H9ClN4S/c1-12(4-2-3-9)5-6-7(8)13-11-10-6/h2,4-5H2,1H3
InChIKeyRTUBPRUVVWCAOT-UHFFFAOYSA-N
MW216.70 g/mol
LogP1.54
Rot. Bonds4

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

3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile (PubChem CID 43408558) has the molecular formula C7H9ClN4S and a molecular weight of 216.70 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile
PubChem CID43408558
Molecular FormulaC7H9ClN4S
Molecular Weight216.70 g/mol
Exact Mass216.02
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile
SMILESCN(CCC#N)Cc1nnsc1Cl
InChIInChI=1S/C7H9ClN4S/c1-12(4-2-3-9)5-6-7(8)13-11-10-6/h2,4-5H2,1H3
InChIKeyRTUBPRUVVWCAOT-UHFFFAOYSA-N
XLogP1.54
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.70
LogP ≤ 51.54
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]propanenitrile?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile (CID 43408558) is 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile is CN(CCC#N)Cc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile?
The InChIKey is RTUBPRUVVWCAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4S/c1-12(4-2-3-9)5-6-7(8)13-11-10-6/h2,4-5H2,1H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile?
3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]propanenitrile has a molecular weight of 216.70 g/mol, XLogP of 1.54, 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]propanenitrile is sourced from PubChem (CID 43408558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).