N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide

C18H14ClFN4O3 — CID 25106898

IUPACN-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2ncc(=O)n(Cc3ccc(Cl)cc3F)c2=O)c1
InChIInChI=1S/C18H14ClFN4O3/c1-11(25)22-14-3-2-4-15(8-14)24-18(27)23(17(26)9-21-24)10-12-5-6-13(19)7-16(12)20/h2-9H,10H2,1H3,(H,22,25)
InChIKeyLQNLQSLRFGSCNO-UHFFFAOYSA-N
MW388.79 g/mol
LogP2.19
Rot. Bonds4

About N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide

N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 25106898) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
PubChem CID25106898
Molecular FormulaC18H14ClFN4O3
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC NameN-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2ncc(=O)n(Cc3ccc(Cl)cc3F)c2=O)c1
InChIInChI=1S/C18H14ClFN4O3/c1-11(25)22-14-3-2-4-15(8-14)24-18(27)23(17(26)9-21-24)10-12-5-6-13(19)7-16(12)20/h2-9H,10H2,1H3,(H,22,25)
InChIKeyLQNLQSLRFGSCNO-UHFFFAOYSA-N
XLogP2.19
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (CID 25106898) is N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2ncc(=O)n(Cc3ccc(Cl)cc3F)c2=O)c1.
What is the InChIKey of N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The InChIKey is LQNLQSLRFGSCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c1-11(25)22-14-3-2-4-15(8-14)24-18(27)23(17(26)9-21-24)10-12-5-6-13(19)7-16(12)20/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 388.79 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-chloro-2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 25106898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).