4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole

C13H17F3N6S — CID 167788103

IUPAC4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(CN2CCN(Cc3csc(C(F)(F)F)n3)CC2)n[nH]1
InChIInChI=1S/C13H17F3N6S/c1-9-17-11(20-19-9)7-22-4-2-21(3-5-22)6-10-8-23-12(18-10)13(14,15)16/h8H,2-7H2,1H3,(H,17,19,20)
InChIKeyMUUWFMCHOPSNCN-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.91
Rot. Bonds4

About 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole

4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 167788103) has the molecular formula C13H17F3N6S and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole
PubChem CID167788103
Molecular FormulaC13H17F3N6S
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(CN2CCN(Cc3csc(C(F)(F)F)n3)CC2)n[nH]1
InChIInChI=1S/C13H17F3N6S/c1-9-17-11(20-19-9)7-22-4-2-21(3-5-22)6-10-8-23-12(18-10)13(14,15)16/h8H,2-7H2,1H3,(H,17,19,20)
InChIKeyMUUWFMCHOPSNCN-UHFFFAOYSA-N
XLogP1.91
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
CID 130636516
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133452314
2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738458
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 127265450
2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140605
4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
CID 110931935
[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 118988320
N-[4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146139380
[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine
CID 62967066
2-methyl-4-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 122134396
2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 62311878
1'-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 163310489

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole (CID 167788103) is 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole is Cc1nc(CN2CCN(Cc3csc(C(F)(F)F)n3)CC2)n[nH]1.
What is the InChIKey of 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is MUUWFMCHOPSNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6S/c1-9-17-11(20-19-9)7-22-4-2-21(3-5-22)6-10-8-23-12(18-10)13(14,15)16/h8H,2-7H2,1H3,(H,17,19,20).
What are the key properties of 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole?
4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 346.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 167788103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).