5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile

C12H7Cl3N2S — CID 79606257

IUPAC5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C12H7Cl3N2S/c13-9-2-11(15)12(3-10(9)14)17-5-8-1-7(4-16)6-18-8/h1-3,6,17H,5H2
InChIKeyWTKWWQNOHUHIBT-UHFFFAOYSA-N
MW317.63 g/mol
LogP5.19
Rot. Bonds3

About 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile

5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79606257) has the molecular formula C12H7Cl3N2S and a molecular weight of 317.63 g/mol. Its IUPAC name is 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
PubChem CID79606257
Molecular FormulaC12H7Cl3N2S
Molecular Weight317.63 g/mol
Exact Mass315.94
IUPAC Name5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C12H7Cl3N2S/c13-9-2-11(15)12(3-10(9)14)17-5-8-1-7(4-16)6-18-8/h1-3,6,17H,5H2
InChIKeyWTKWWQNOHUHIBT-UHFFFAOYSA-N
XLogP5.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
5-[(2,4,6-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614339
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 107787716
5-[(2,4,5-trifluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614216
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
CID 115564177
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
CID 79613768
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile (CID 79606257) is 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is WTKWWQNOHUHIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2S/c13-9-2-11(15)12(3-10(9)14)17-5-8-1-7(4-16)6-18-8/h1-3,6,17H,5H2.
What are the key properties of 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile?
5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 317.63 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79606257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).