2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol

C16H15F3N8O — CID 3362392

IUPAC2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCc1ccc(C2=NN(C3=NN=C(N)Cc4nncn43)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H15F3N8O/c1-9-2-4-10(5-3-9)11-7-15(28,16(17,18)19)27(25-11)14-24-22-12(20)6-13-23-21-8-26(13)14/h2-5,8,28H,6-7H2,1H3,(H2,20,22)
InChIKeyXFWJDPPPADDAPT-UHFFFAOYSA-N
MW392.35 g/mol
LogP0.98
Rot. Bonds1

About 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol

2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 3362392) has the molecular formula C16H15F3N8O and a molecular weight of 392.35 g/mol. Its IUPAC name is 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID3362392
Molecular FormulaC16H15F3N8O
Molecular Weight392.35 g/mol
Exact Mass392.13
IUPAC Name2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCc1ccc(C2=NN(C3=NN=C(N)Cc4nncn43)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H15F3N8O/c1-9-2-4-10(5-3-9)11-7-15(28,16(17,18)19)27(25-11)14-24-22-12(20)6-13-23-21-8-26(13)14/h2-5,8,28H,6-7H2,1H3,(H2,20,22)
InChIKeyXFWJDPPPADDAPT-UHFFFAOYSA-N
XLogP0.98
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 3362392) is 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is Cc1ccc(C2=NN(C3=NN=C(N)Cc4nncn43)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is XFWJDPPPADDAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N8O/c1-9-2-4-10(5-3-9)11-7-15(28,16(17,18)19)27(25-11)14-24-22-12(20)6-13-23-21-8-26(13)14/h2-5,8,28H,6-7H2,1H3,(H2,20,22).
What are the key properties of 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 392.35 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 3362392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).