4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine

C20H15Cl2F3N8O3 — CID 70137457

IUPAC4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
SMILESCc1nnc(-c2ccccc2)c(=O)n1N.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5Cl2F3N4O2.C10H10N4O/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h1-3H,16H2;2-6H,11H2,1H3
InChIKeyCZHMWUUDNAGQJL-UHFFFAOYSA-N
MW543.29 g/mol
LogP4.02
Rot. Bonds3

About 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine

4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine (PubChem CID 70137457) has the molecular formula C20H15Cl2F3N8O3 and a molecular weight of 543.29 g/mol. Its IUPAC name is 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
PubChem CID70137457
Molecular FormulaC20H15Cl2F3N8O3
Molecular Weight543.29 g/mol
Exact Mass542.06
IUPAC Name4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
SMILESCc1nnc(-c2ccccc2)c(=O)n1N.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5Cl2F3N4O2.C10H10N4O/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h1-3H,16H2;2-6H,11H2,1H3
InChIKeyCZHMWUUDNAGQJL-UHFFFAOYSA-N
XLogP4.02
TPSA160.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.29
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The IUPAC name of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine (CID 70137457) is 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine is Cc1nnc(-c2ccccc2)c(=O)n1N.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The InChIKey is CZHMWUUDNAGQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3N4O2.C10H10N4O/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h1-3H,16H2;2-6H,11H2,1H3.
What are the key properties of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine has a molecular weight of 543.29 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 70137457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).