3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine

C19H20ClFN6 — CID 112966687

IUPAC3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C19H20ClFN6/c1-3-27(4-2)15-8-5-13(6-9-15)23-18-12-22-26-19(25-18)24-14-7-10-17(21)16(20)11-14/h5-12H,3-4H2,1-2H3,(H2,23,24,25,26)
InChIKeyNGWFQCCNIVIEHW-UHFFFAOYSA-N
MW386.86 g/mol
LogP5.00
Rot. Bonds7

About 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine

3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112966687) has the molecular formula C19H20ClFN6 and a molecular weight of 386.86 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112966687
Molecular FormulaC19H20ClFN6
Molecular Weight386.86 g/mol
Exact Mass386.14
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C19H20ClFN6/c1-3-27(4-2)15-8-5-13(6-9-15)23-18-12-22-26-19(25-18)24-14-7-10-17(21)16(20)11-14/h5-12H,3-4H2,1-2H3,(H2,23,24,25,26)
InChIKeyNGWFQCCNIVIEHW-UHFFFAOYSA-N
XLogP5.00
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
5-N-[4-(diethylamino)phenyl]-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968893
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
N-[4-[[3-[4-(diethylamino)anilino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968550
N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968581
5-N-[4-(diethylamino)phenyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967283
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112956177
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958966
N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112966681

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine (CID 112966687) is 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is NGWFQCCNIVIEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6/c1-3-27(4-2)15-8-5-13(6-9-15)23-18-12-22-26-19(25-18)24-14-7-10-17(21)16(20)11-14/h5-12H,3-4H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 386.86 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).