N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide

C14H14F3N5O3 — CID 135533437

IUPACN'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide
SMILESCCCn1c(=O)c(/C(N)=N/O)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H14F3N5O3/c1-2-6-21-12(23)10(11(18)20-25)19-22(13(21)24)9-5-3-4-8(7-9)14(15,16)17/h3-5,7,25H,2,6H2,1H3,(H2,18,20)
InChIKeyPOLPNVYMXRHQJK-UHFFFAOYSA-N
MW357.29 g/mol
LogP0.92
Rot. Bonds4

About N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide

N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide (PubChem CID 135533437) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide
PubChem CID135533437
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC NameN'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide
SMILESCCCn1c(=O)c(/C(N)=N/O)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H14F3N5O3/c1-2-6-21-12(23)10(11(18)20-25)19-22(13(21)24)9-5-3-4-8(7-9)14(15,16)17/h3-5,7,25H,2,6H2,1H3,(H2,18,20)
InChIKeyPOLPNVYMXRHQJK-UHFFFAOYSA-N
XLogP0.92
TPSA115.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide?
The IUPAC name of N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide (CID 135533437) is N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide.
What is the SMILES notation for N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide?
The canonical SMILES for N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide is CCCn1c(=O)c(/C(N)=N/O)nn(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide?
The InChIKey is POLPNVYMXRHQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-2-6-21-12(23)10(11(18)20-25)19-22(13(21)24)9-5-3-4-8(7-9)14(15,16)17/h3-5,7,25H,2,6H2,1H3,(H2,18,20).
What are the key properties of N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide?
N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide has a molecular weight of 357.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboximidamide is sourced from PubChem (CID 135533437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).