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

C17H18ClFN4O2 — CID 135859663

IUPAC3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
SMILESO=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O)NC1CCCC1
InChIInChI=1S/C17H18ClFN4O2/c18-12-9-10(5-6-13(12)19)16-21-17(25)14(22-23-16)7-8-15(24)20-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8H2,(H,20,24)(H,21,23,25)
InChIKeyPBNMQXZRRCTPLH-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.62
Rot. Bonds5

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

3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide (PubChem CID 135859663) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
PubChem CID135859663
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
SMILESO=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O)NC1CCCC1
InChIInChI=1S/C17H18ClFN4O2/c18-12-9-10(5-6-13(12)19)16-21-17(25)14(22-23-16)7-8-15(24)20-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8H2,(H,20,24)(H,21,23,25)
InChIKeyPBNMQXZRRCTPLH-UHFFFAOYSA-N
XLogP2.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868900
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide
CID 135868944
N-cyclohexyl-3-[3-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872238
N-cyclopropyl-3-[3-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872247
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-methyl-N-propan-2-ylpropanamide
CID 135872456
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
CID 135872460
N-cyclopentyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 156601809
3-(3-chloro-4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 156601811
3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidinopropyl)-1,2,4-triazin-5(2H)-one
CID 135868799

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-cyclopentylpropanamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide (CID 135859663) is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide is O=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O)NC1CCCC1.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide?
The InChIKey is PBNMQXZRRCTPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c18-12-9-10(5-6-13(12)19)16-21-17(25)14(22-23-16)7-8-15(24)20-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8H2,(H,20,24)(H,21,23,25).
What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide?
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide has a molecular weight of 364.81 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 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-cyclopentylpropanamide is sourced from PubChem (CID 135859663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).