3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile

C12H12ClN5S — CID 71983404

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccccn1)Cc1nnsc1Cl
InChIInChI=1S/C12H12ClN5S/c13-12-11(16-17-19-12)9-18(7-3-5-14)8-10-4-1-2-6-15-10/h1-2,4,6H,3,7-9H2
InChIKeyHEHJMHUTKGXAHG-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.50
Rot. Bonds6

About 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile

3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile (PubChem CID 71983404) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile
PubChem CID71983404
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccccn1)Cc1nnsc1Cl
InChIInChI=1S/C12H12ClN5S/c13-12-11(16-17-19-12)9-18(7-3-5-14)8-10-4-1-2-6-15-10/h1-2,4,6H,3,7-9H2
InChIKeyHEHJMHUTKGXAHG-UHFFFAOYSA-N
XLogP2.50
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
N-prop-2-ynyl-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 102448353
tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
CID 139129489
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile
CID 111799350
N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide
CID 166959421
3-[propan-2-yl(2-pyridin-2-ylethyl)amino]propanenitrile
CID 55207213
2,4-dichloro-N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 56825636
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328509
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile (CID 71983404) is 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile is N#CCCN(Cc1ccccn1)Cc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile?
The InChIKey is HEHJMHUTKGXAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c13-12-11(16-17-19-12)9-18(7-3-5-14)8-10-4-1-2-6-15-10/h1-2,4,6H,3,7-9H2.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile?
3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile has a molecular weight of 293.78 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 71983404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).