4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine

C13H11Cl3N2S — CID 63399669

IUPAC4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine
SMILESNc1nc(C2CC2)c(Cc2cc(Cl)c(Cl)cc2Cl)s1
InChIInChI=1S/C13H11Cl3N2S/c14-8-5-10(16)9(15)3-7(8)4-11-12(6-1-2-6)18-13(17)19-11/h3,5-6H,1-2,4H2,(H2,17,18)
InChIKeyAFAIFNGRELEKDL-UHFFFAOYSA-N
MW333.67 g/mol
LogP5.15
Rot. Bonds3

About 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine

4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 63399669) has the molecular formula C13H11Cl3N2S and a molecular weight of 333.67 g/mol. Its IUPAC name is 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine
PubChem CID63399669
Molecular FormulaC13H11Cl3N2S
Molecular Weight333.67 g/mol
Exact Mass331.97
IUPAC Name4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine
SMILESNc1nc(C2CC2)c(Cc2cc(Cl)c(Cl)cc2Cl)s1
InChIInChI=1S/C13H11Cl3N2S/c14-8-5-10(16)9(15)3-7(8)4-11-12(6-1-2-6)18-13(17)19-11/h3,5-6H,1-2,4H2,(H2,17,18)
InChIKeyAFAIFNGRELEKDL-UHFFFAOYSA-N
XLogP5.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.67
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine (CID 63399669) is 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine is Nc1nc(C2CC2)c(Cc2cc(Cl)c(Cl)cc2Cl)s1.
What is the InChIKey of 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is AFAIFNGRELEKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2S/c14-8-5-10(16)9(15)3-7(8)4-11-12(6-1-2-6)18-13(17)19-11/h3,5-6H,1-2,4H2,(H2,17,18).
What are the key properties of 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine?
4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 333.67 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[(2,4,5-trichlorophenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 63399669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).