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

C15H11F2N6OS+ — CID 66583268

IUPACN-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
SMILESFC(F)Oc1ccc(NC2=N[N+]3(c4cncs4)C=CN=CC3=N2)cc1
InChIInChI=1S/C15H11F2N6OS/c16-14(17)24-11-3-1-10(2-4-11)20-15-21-12-7-18-5-6-23(12,22-15)13-8-19-9-25-13/h1-9,14H,(H,20,22)/q+1
InChIKeyUWCXLFWLENNPHQ-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.40
Rot. Bonds4

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

N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine (PubChem CID 66583268) has the molecular formula C15H11F2N6OS+ and a molecular weight of 361.36 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
PubChem CID66583268
Molecular FormulaC15H11F2N6OS+
Molecular Weight361.36 g/mol
Exact Mass361.07
IUPAC NameN-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine
SMILESFC(F)Oc1ccc(NC2=N[N+]3(c4cncs4)C=CN=CC3=N2)cc1
InChIInChI=1S/C15H11F2N6OS/c16-14(17)24-11-3-1-10(2-4-11)20-15-21-12-7-18-5-6-23(12,22-15)13-8-19-9-25-13/h1-9,14H,(H,20,22)/q+1
InChIKeyUWCXLFWLENNPHQ-UHFFFAOYSA-N
XLogP3.40
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine (CID 66583268) is N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine is FC(F)Oc1ccc(NC2=N[N+]3(c4cncs4)C=CN=CC3=N2)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?
The InChIKey is UWCXLFWLENNPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N6OS/c16-14(17)24-11-3-1-10(2-4-11)20-15-21-12-7-18-5-6-23(12,22-15)13-8-19-9-25-13/h1-9,14H,(H,20,22)/q+1.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine?
N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine has a molecular weight of 361.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2-amine is sourced from PubChem (CID 66583268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).