N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide

C17H14ClFN6O — CID 112966681

IUPACN-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C17H14ClFN6O/c1-10(26)21-11-3-2-4-12(7-11)22-16-9-20-25-17(24-16)23-13-5-6-15(19)14(18)8-13/h2-9H,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyPAKWYSNHBTUXCF-UHFFFAOYSA-N
MW372.79 g/mol
LogP4.11
Rot. Bonds5

About N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide

N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide (PubChem CID 112966681) has the molecular formula C17H14ClFN6O and a molecular weight of 372.79 g/mol. Its IUPAC name is N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
PubChem CID112966681
Molecular FormulaC17H14ClFN6O
Molecular Weight372.79 g/mol
Exact Mass372.09
IUPAC NameN-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C17H14ClFN6O/c1-10(26)21-11-3-2-4-12(7-11)22-16-9-20-25-17(24-16)23-13-5-6-15(19)14(18)8-13/h2-9H,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyPAKWYSNHBTUXCF-UHFFFAOYSA-N
XLogP4.11
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968543
N-[3-[[5-(3,5-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968532
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
N-[4-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112965949
N-[3-[[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112965483
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
N-[3-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112967341
N-[3-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112963514
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966677
N-[3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112950562
N-[3-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112966903
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide (CID 112966681) is N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c1.
What is the InChIKey of N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
The InChIKey is PAKWYSNHBTUXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6O/c1-10(26)21-11-3-2-4-12(7-11)22-16-9-20-25-17(24-16)23-13-5-6-15(19)14(18)8-13/h2-9H,1H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide?
N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide has a molecular weight of 372.79 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112966681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).