3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide

C16H18ClFN4O2 — CID 135872456

IUPAC3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide
SMILESCC(C)N(C)C(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C16H18ClFN4O2/c1-9(2)22(3)14(23)7-6-13-16(24)19-15(21-20-13)10-4-5-12(18)11(17)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,19,21,24)
InChIKeyAVDBKVYELRNBPC-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.42
Rot. Bonds5

About 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide

3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide (PubChem CID 135872456) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide
PubChem CID135872456
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide
SMILESCC(C)N(C)C(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C16H18ClFN4O2/c1-9(2)22(3)14(23)7-6-13-16(24)19-15(21-20-13)10-4-5-12(18)11(17)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,19,21,24)
InChIKeyAVDBKVYELRNBPC-UHFFFAOYSA-N
XLogP2.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859485
3-(3-Fluorophenyl)-6-[3-oxo-3-(piperidin-1-YL)propyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135859637
3-(3-Fluorophenyl)-6-[3-(4-methylpiperidin-1-YL)-3-oxopropyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135868930
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide
CID 135868944
N-methyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872214
N-cyclohexyl-3-[3-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872238
N-methyl-3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872323
3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135872377
N-cyclopentyl-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872446
3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135872451
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
CID 135872460
3-(3-chloro-4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 156601811

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide (CID 135872456) is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide is CC(C)N(C)C(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide?
The InChIKey is AVDBKVYELRNBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-9(2)22(3)14(23)7-6-13-16(24)19-15(21-20-13)10-4-5-12(18)11(17)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,19,21,24).
What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide?
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide has a molecular weight of 352.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 135872456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).