3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile

C12H11ClN4S — CID 133466855

IUPAC3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C12H11ClN4S/c1-17(8-4-7-14)12-16-15-11(18-12)9-5-2-3-6-10(9)13/h2-3,5-6H,4,8H2,1H3
InChIKeyPBFIESQUVMNETR-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.21
Rot. Bonds4

About 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile

3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile (PubChem CID 133466855) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile
PubChem CID133466855
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C12H11ClN4S/c1-17(8-4-7-14)12-16-15-11(18-12)9-5-2-3-6-10(9)13/h2-3,5-6H,4,8H2,1H3
InChIKeyPBFIESQUVMNETR-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 122064778
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-carbonitrile
CID 164662938
1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea
CID 4905309
3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile
CID 133381635
3-[(7-amino-4-chloro-6-fluoro-1,3-benzothiazol-2-yl)-methylamino]propanenitrile
CID 54253493
2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole
CID 134097618
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide
CID 47382764
N-[(2,3-dichlorophenyl)methyl]-N-methyl-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
CID 133467107
5-(2-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 13169826
3-(N-methylanilino)propanenitrile;tris(yttrium)
CID 58860588
3-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2803491
3-[(3-aminoquinolin-4-yl)-methylamino]propanenitrile
CID 103962717

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile (CID 133466855) is 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile is CN(CCC#N)c1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile?
The InChIKey is PBFIESQUVMNETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-17(8-4-7-14)12-16-15-11(18-12)9-5-2-3-6-10(9)13/h2-3,5-6H,4,8H2,1H3.
What are the key properties of 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile?
3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile has a molecular weight of 278.77 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile is sourced from PubChem (CID 133466855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).