5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C16H16F3N5OS — CID 91821485

IUPAC5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCN1CCN(C(c2cc(F)c(F)c(F)c2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C16H16F3N5OS/c1-22-2-4-23(5-3-22)13(9-6-10(17)12(19)11(18)7-9)14-15(25)24-16(26-14)20-8-21-24/h6-8,13,25H,2-5H2,1H3
InChIKeyKRQRXHYHKIWWAC-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.25
Rot. Bonds3

About 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 91821485) has the molecular formula C16H16F3N5OS and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID91821485
Molecular FormulaC16H16F3N5OS
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCN1CCN(C(c2cc(F)c(F)c(F)c2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C16H16F3N5OS/c1-22-2-4-23(5-3-22)13(9-6-10(17)12(19)11(18)7-9)14-15(25)24-16(26-14)20-8-21-24/h6-8,13,25H,2-5H2,1H3
InChIKeyKRQRXHYHKIWWAC-UHFFFAOYSA-N
XLogP2.25
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 91821485) is 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CN1CCN(C(c2cc(F)c(F)c(F)c2)c2sc3ncnn3c2O)CC1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is KRQRXHYHKIWWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS/c1-22-2-4-23(5-3-22)13(9-6-10(17)12(19)11(18)7-9)14-15(25)24-16(26-14)20-8-21-24/h6-8,13,25H,2-5H2,1H3.
What are the key properties of 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 383.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 91821485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).