3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide

C17H19ClN4O3 — CID 135872269

IUPAC3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCc1nnc(-c2cccc(Cl)c2)[nH]c1=O)NCC1CCCO1
InChIInChI=1S/C17H19ClN4O3/c18-12-4-1-3-11(9-12)16-20-17(24)14(21-22-16)6-7-15(23)19-10-13-5-2-8-25-13/h1,3-4,9,13H,2,5-8,10H2,(H,19,23)(H,20,22,24)
InChIKeyQGNWWWWIBNRTEG-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.71
Rot. Bonds6

About 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide

3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 135872269) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID135872269
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCc1nnc(-c2cccc(Cl)c2)[nH]c1=O)NCC1CCCO1
InChIInChI=1S/C17H19ClN4O3/c18-12-4-1-3-11(9-12)16-20-17(24)14(21-22-16)6-7-15(23)19-10-13-5-2-8-25-13/h1,3-4,9,13H,2,5-8,10H2,(H,19,23)(H,20,22,24)
InChIKeyQGNWWWWIBNRTEG-UHFFFAOYSA-N
XLogP1.71
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 135868814
N-[[(2S)-oxolan-2-yl]methyl]-3-(5-oxo-3-thiophen-2-yl-4H-1,2,4-triazin-6-yl)propanamide
CID 136858480
3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 135859372
3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 136836824
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
5-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]propyl]-1,2-oxazole-3-carboxamide
CID 93140760
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(3-chlorophenoxy)acetate
CID 7803969
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
CID 135859663
N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320235
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 2227018
N-[2-(3-chlorophenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994281

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 135872269) is 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide is O=C(CCc1nnc(-c2cccc(Cl)c2)[nH]c1=O)NCC1CCCO1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is QGNWWWWIBNRTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c18-12-4-1-3-11(9-12)16-20-17(24)14(21-22-16)6-7-15(23)19-10-13-5-2-8-25-13/h1,3-4,9,13H,2,5-8,10H2,(H,19,23)(H,20,22,24).
What are the key properties of 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 362.82 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 135872269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).