6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine

C15H10ClF2N5 — CID 87371086

IUPAC6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cc(Cl)nc(C(F)F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C15H10ClF2N5/c16-11-7-9(6-10(20-11)14(17)18)13-12(21-15(19)23-22-13)8-4-2-1-3-5-8/h1-7,14H,(H2,19,21,23)
InChIKeyLIEMFCIWVVJSSA-UHFFFAOYSA-N
MW333.73 g/mol
LogP3.77
Rot. Bonds3

About 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine

6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine (PubChem CID 87371086) has the molecular formula C15H10ClF2N5 and a molecular weight of 333.73 g/mol. Its IUPAC name is 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine
PubChem CID87371086
Molecular FormulaC15H10ClF2N5
Molecular Weight333.73 g/mol
Exact Mass333.06
IUPAC Name6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cc(Cl)nc(C(F)F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C15H10ClF2N5/c16-11-7-9(6-10(20-11)14(17)18)13-12(21-15(19)23-22-13)8-4-2-1-3-5-8/h1-7,14H,(H2,19,21,23)
InChIKeyLIEMFCIWVVJSSA-UHFFFAOYSA-N
XLogP3.77
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine (CID 87371086) is 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine is Nc1nnc(-c2cc(Cl)nc(C(F)F)c2)c(-c2ccccc2)n1.
What is the InChIKey of 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine?
The InChIKey is LIEMFCIWVVJSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N5/c16-11-7-9(6-10(20-11)14(17)18)13-12(21-15(19)23-22-13)8-4-2-1-3-5-8/h1-7,14H,(H2,19,21,23).
What are the key properties of 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine?
6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine has a molecular weight of 333.73 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(difluoromethyl)-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 87371086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).