4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C13H11F3N4S — CID 91379508

IUPAC4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILES[N-]=[N+]=NCCCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H11F3N4S/c14-13(15,16)10-5-3-9(4-6-10)12-19-11(8-21-12)2-1-7-18-20-17/h3-6,8H,1-2,7H2
InChIKeyNCZTYSVABWJJMI-UHFFFAOYSA-N
MW312.32 g/mol
LogP5.07
Rot. Bonds5

About 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 91379508) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID91379508
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILES[N-]=[N+]=NCCCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H11F3N4S/c14-13(15,16)10-5-3-9(4-6-10)12-19-11(8-21-12)2-1-7-18-20-17/h3-6,8H,1-2,7H2
InChIKeyNCZTYSVABWJJMI-UHFFFAOYSA-N
XLogP5.07
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.32
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-phenyl-1,3-thiazole
CID 584377
2-(2-Phenyl-1,3-thiazol-4-yl)acetonitrile
CID 223844
4-(Chloromethyl)-2-phenyl-1,3-thiazole
CID 236969
2-Methyl-4-(4-methylphenyl)-1,3-thiazole
CID 667561
2-Chloro-4-phenylthiazole
CID 2761359
2-Cyclopentylidene-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 713364
2-(4-Phenyl-1,3-thiazol-2-yl)ethanethioamide
CID 724012
4-Phenyl-2-thiazoleethanamine
CID 1497794
4-(2,4-Dimethylphenyl)-2-methyl-1,3-thiazole
CID 2798044
2-(4-Phenyl-thiazol-2-yl)-ethylamine hydrochloride
CID 16192921
4-(2-Methyl-1,3-thiazol-4-yl)benzonitrile
CID 716353
2-(Ethylthio)-4-phenylthiazole
CID 79206

Frequently Asked Questions

What is the IUPAC name of 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 91379508) is 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is [N-]=[N+]=NCCCc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is NCZTYSVABWJJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c14-13(15,16)10-5-3-9(4-6-10)12-19-11(8-21-12)2-1-7-18-20-17/h3-6,8H,1-2,7H2.
What are the key properties of 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 312.32 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidopropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 91379508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).