4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile

C14H15ClN4S — CID 47039000

IUPAC4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)Cc1nnsc1Cl
InChIInChI=1S/C14H15ClN4S/c1-2-7-19(10-13-14(15)20-18-17-13)9-12-5-3-11(8-16)4-6-12/h3-6H,2,7,9-10H2,1H3
InChIKeyYRZJEVYZZAQQKO-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.48
Rot. Bonds6

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

4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile (PubChem CID 47039000) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile
PubChem CID47039000
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)Cc1nnsc1Cl
InChIInChI=1S/C14H15ClN4S/c1-2-7-19(10-13-14(15)20-18-17-13)9-12-5-3-11(8-16)4-6-12/h3-6H,2,7,9-10H2,1H3
InChIKeyYRZJEVYZZAQQKO-UHFFFAOYSA-N
XLogP3.48
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.48
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-propylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile (CID 47039000) is 4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile is CCCN(Cc1ccc(C#N)cc1)Cc1nnsc1Cl.
What is the InChIKey of 4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile?
The InChIKey is YRZJEVYZZAQQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c1-2-7-19(10-13-14(15)20-18-17-13)9-12-5-3-11(8-16)4-6-12/h3-6H,2,7,9-10H2,1H3.
What are the key properties of 4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile?
4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile has a molecular weight of 306.82 g/mol, XLogP of 3.48, 6 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-propylamino]methyl]benzonitrile is sourced from PubChem (CID 47039000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).