5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine

C17H15ClFN5 — CID 112949132

IUPAC5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(Nc1nncc(Nc2ccc(F)c(Cl)c2)n1)c1ccccc1
InChIInChI=1S/C17H15ClFN5/c1-11(12-5-3-2-4-6-12)21-17-23-16(10-20-24-17)22-13-7-8-15(19)14(18)9-13/h2-11H,1H3,(H2,21,22,23,24)
InChIKeyMBHRNAHPEHYYGT-UHFFFAOYSA-N
MW343.79 g/mol
LogP4.58
Rot. Bonds5

About 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine

5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112949132) has the molecular formula C17H15ClFN5 and a molecular weight of 343.79 g/mol. Its IUPAC name is 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112949132
Molecular FormulaC17H15ClFN5
Molecular Weight343.79 g/mol
Exact Mass343.10
IUPAC Name5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(Nc1nncc(Nc2ccc(F)c(Cl)c2)n1)c1ccccc1
InChIInChI=1S/C17H15ClFN5/c1-11(12-5-3-2-4-6-12)21-17-23-16(10-20-24-17)22-13-7-8-15(19)14(18)9-13/h2-11H,1H3,(H2,21,22,23,24)
InChIKeyMBHRNAHPEHYYGT-UHFFFAOYSA-N
XLogP4.58
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2,4-difluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112949181
5-N-(3,4-difluorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939083
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112966681
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966677
3-N-(2,6-dichlorophenyl)-5-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112949025
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
5-N-(2,4-dimethylphenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112949106
3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966687
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963831
5-N-(4-fluorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939002

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine (CID 112949132) is 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine is CC(Nc1nncc(Nc2ccc(F)c(Cl)c2)n1)c1ccccc1.
What is the InChIKey of 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MBHRNAHPEHYYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5/c1-11(12-5-3-2-4-6-12)21-17-23-16(10-20-24-17)22-13-7-8-15(19)14(18)9-13/h2-11H,1H3,(H2,21,22,23,24).
What are the key properties of 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 343.79 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-fluorophenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).