3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine

C39H31F5N12O3 — CID 122603448

IUPAC3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine
SMILESCCc1nc2ccccc2n1-c1nc(Nc2ccc(OC(F)F)cc2)c[n+]([O-])n1.[O-][n+]1cc(Nc2ccc(C(F)(F)F)cc2)nc(-n2c(C3CC3)nc3ccccc32)n1
InChIInChI=1S/C20H15F3N6O.C19H16F2N6O2/c21-20(22,23)13-7-9-14(10-8-13)24-17-11-28(30)27-19(26-17)29-16-4-2-1-3-15(16)25-18(29)12-5-6-12;1-2-17-23-14-5-3-4-6-15(14)27(17)19-24-16(11-26(28)25-19)22-12-7-9-13(10-8-12)29-18(20)21/h1-4,7-12H,5-6H2,(H,24,26,27);3-11,18H,2H2,1H3,(H,22,24,25)
InChIKeyZJAWAQVDBBWOIT-UHFFFAOYSA-N
MW810.75 g/mol
LogP7.45
Rot. Bonds10

About 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine

3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine (PubChem CID 122603448) has the molecular formula C39H31F5N12O3 and a molecular weight of 810.75 g/mol. Its IUPAC name is 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine.

Molecular Properties

Compound Name3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine
PubChem CID122603448
Molecular FormulaC39H31F5N12O3
Molecular Weight810.75 g/mol
Exact Mass810.26
IUPAC Name3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine
SMILESCCc1nc2ccccc2n1-c1nc(Nc2ccc(OC(F)F)cc2)c[n+]([O-])n1.[O-][n+]1cc(Nc2ccc(C(F)(F)F)cc2)nc(-n2c(C3CC3)nc3ccccc32)n1
InChIInChI=1S/C20H15F3N6O.C19H16F2N6O2/c21-20(22,23)13-7-9-14(10-8-13)24-17-11-28(30)27-19(26-17)29-16-4-2-1-3-15(16)25-18(29)12-5-6-12;1-2-17-23-14-5-3-4-6-15(14)27(17)19-24-16(11-26(28)25-19)22-12-7-9-13(10-8-12)29-18(20)21/h1-4,7-12H,5-6H2,(H,24,26,27);3-11,18H,2H2,1H3,(H,22,24,25)
InChIKeyZJAWAQVDBBWOIT-UHFFFAOYSA-N
XLogP7.45
TPSA174.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.75
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine?
The IUPAC name of 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine (CID 122603448) is 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine.
What is the SMILES notation for 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine?
The canonical SMILES for 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine is CCc1nc2ccccc2n1-c1nc(Nc2ccc(OC(F)F)cc2)c[n+]([O-])n1.[O-][n+]1cc(Nc2ccc(C(F)(F)F)cc2)nc(-n2c(C3CC3)nc3ccccc32)n1.
What is the InChIKey of 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine?
The InChIKey is ZJAWAQVDBBWOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O.C19H16F2N6O2/c21-20(22,23)13-7-9-14(10-8-13)24-17-11-28(30)27-19(26-17)29-16-4-2-1-3-15(16)25-18(29)12-5-6-12;1-2-17-23-14-5-3-4-6-15(14)27(17)19-24-16(11-26(28)25-19)22-12-7-9-13(10-8-12)29-18(20)21/h1-4,7-12H,5-6H2,(H,24,26,27);3-11,18H,2H2,1H3,(H,22,24,25).
What are the key properties of 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine?
3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine has a molecular weight of 810.75 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine is sourced from PubChem (CID 122603448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).