4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine

C15H10F3N6OS+ — CID 66583434

IUPAC4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
SMILESFC(F)(F)Oc1ccc(NC2=N[N+]3(c4cncs4)C=CN=CC3=N2)cc1
InChIInChI=1S/C15H10F3N6OS/c16-15(17,18)25-11-3-1-10(2-4-11)21-14-22-12-7-19-5-6-24(12,23-14)13-8-20-9-26-13/h1-9H,(H,21,23)/q+1
InChIKeyZHMAEPOKKMHQQM-UHFFFAOYSA-N
MW379.35 g/mol
LogP3.70
Rot. Bonds3

About 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine

4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine (PubChem CID 66583434) has the molecular formula C15H10F3N6OS+ and a molecular weight of 379.35 g/mol. Its IUPAC name is 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine.

Molecular Properties

Compound Name4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
PubChem CID66583434
Molecular FormulaC15H10F3N6OS+
Molecular Weight379.35 g/mol
Exact Mass379.06
IUPAC Name4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
SMILESFC(F)(F)Oc1ccc(NC2=N[N+]3(c4cncs4)C=CN=CC3=N2)cc1
InChIInChI=1S/C15H10F3N6OS/c16-15(17,18)25-11-3-1-10(2-4-11)21-14-22-12-7-19-5-6-24(12,23-14)13-8-20-9-26-13/h1-9H,(H,21,23)/q+1
InChIKeyZHMAEPOKKMHQQM-UHFFFAOYSA-N
XLogP3.70
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-thiazole
CID 2456357
5-bromo-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 25093333
(4-Methoxy-phenyl)thiazol-2-yl-amine
CID 956680
2-((4-oxo-3-(4-(trifluoromethoxy)phenyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(thiazol-2-yl)acetamide
CID 18563168
N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
CID 66583268
N-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-amine
CID 88926284
N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-amine
CID 91163229
4-[4-[4-(Trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazole
CID 91381008
2-[4-[4-(Trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazole
CID 141162299
N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 154244372
N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 154508175
4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3854177

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?
The IUPAC name of 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine (CID 66583434) is 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine.
What is the SMILES notation for 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?
The canonical SMILES for 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine is FC(F)(F)Oc1ccc(NC2=N[N+]3(c4cncs4)C=CN=CC3=N2)cc1.
What is the InChIKey of 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?
The InChIKey is ZHMAEPOKKMHQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N6OS/c16-15(17,18)25-11-3-1-10(2-4-11)21-14-22-12-7-19-5-6-24(12,23-14)13-8-20-9-26-13/h1-9H,(H,21,23)/q+1.
What are the key properties of 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?
4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine has a molecular weight of 379.35 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine is sourced from PubChem (CID 66583434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).