N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine

C12H15F3N4S — CID 62442544

IUPACN-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(Cn2ccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C12H15F3N4S/c1-2-4-16-6-11-17-9(8-20-11)7-19-5-3-10(18-19)12(13,14)15/h3,5,8,16H,2,4,6-7H2,1H3
InChIKeySMFJGVJYIITUDH-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.91
Rot. Bonds6

About N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine

N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 62442544) has the molecular formula C12H15F3N4S and a molecular weight of 304.34 g/mol. Its IUPAC name is N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID62442544
Molecular FormulaC12H15F3N4S
Molecular Weight304.34 g/mol
Exact Mass304.10
IUPAC NameN-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(Cn2ccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C12H15F3N4S/c1-2-4-16-6-11-17-9(8-20-11)7-19-5-3-10(18-19)12(13,14)15/h3,5,8,16H,2,4,6-7H2,1H3
InChIKeySMFJGVJYIITUDH-UHFFFAOYSA-N
XLogP2.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 62442544) is N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(Cn2ccc(C(F)(F)F)n2)cs1.
What is the InChIKey of N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is SMFJGVJYIITUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4S/c1-2-4-16-6-11-17-9(8-20-11)7-19-5-3-10(18-19)12(13,14)15/h3,5,8,16H,2,4,6-7H2,1H3.
What are the key properties of N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 304.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62442544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).