(Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide

C16H12F5N7O2 — CID 170139996

IUPAC(Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide
SMILESN/C=C\C(N)=N\c1nnc(-c2ccc(OC(F)F)cc2OC(F)(F)F)c2cncn12
InChIInChI=1S/C16H12F5N7O2/c17-14(18)29-8-1-2-9(11(5-8)30-16(19,20)21)13-10-6-24-7-28(10)15(27-26-13)25-12(23)3-4-22/h1-7,14H,22H2,(H2,23,25,27)/b4-3-
InChIKeyAYFGZDLKIDMACN-ARJAWSKDSA-N
MW429.31 g/mol
LogP2.75
Rot. Bonds6

About (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide

(Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide (PubChem CID 170139996) has the molecular formula C16H12F5N7O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide
PubChem CID170139996
Molecular FormulaC16H12F5N7O2
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Name(Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide
SMILESN/C=C\C(N)=N\c1nnc(-c2ccc(OC(F)F)cc2OC(F)(F)F)c2cncn12
InChIInChI=1S/C16H12F5N7O2/c17-14(18)29-8-1-2-9(11(5-8)30-16(19,20)21)13-10-6-24-7-28(10)15(27-26-13)25-12(23)3-4-22/h1-7,14H,22H2,(H2,23,25,27)/b4-3-
InChIKeyAYFGZDLKIDMACN-ARJAWSKDSA-N
XLogP2.75
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide (CID 170139996) is (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide is N/C=C\C(N)=N\c1nnc(-c2ccc(OC(F)F)cc2OC(F)(F)F)c2cncn12.
What is the InChIKey of (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide?
The InChIKey is AYFGZDLKIDMACN-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H12F5N7O2/c17-14(18)29-8-1-2-9(11(5-8)30-16(19,20)21)13-10-6-24-7-28(10)15(27-26-13)25-12(23)3-4-22/h1-7,14H,22H2,(H2,23,25,27)/b4-3-.
What are the key properties of (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide?
(Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide has a molecular weight of 429.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide is sourced from PubChem (CID 170139996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).