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

C18H21ClN4O3 — CID 135868814

IUPAC3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(-c2nnc(CCC(=O)NCC3CCCO3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-11-4-5-12(9-14(11)19)17-21-18(25)15(22-23-17)6-7-16(24)20-10-13-3-2-8-26-13/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,20,24)(H,21,23,25)
InChIKeyBZBCJPBQNRUECQ-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.02
Rot. Bonds6

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

3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 135868814) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID135868814
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(-c2nnc(CCC(=O)NCC3CCCO3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-11-4-5-12(9-14(11)19)17-21-18(25)15(22-23-17)6-7-16(24)20-10-13-3-2-8-26-13/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,20,24)(H,21,23,25)
InChIKeyBZBCJPBQNRUECQ-UHFFFAOYSA-N
XLogP2.02
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 135872269
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
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-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
CID 135859663
N'-(3-chloro-4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943710
N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135859019
3-(7-methyl-2-oxo-1H-quinolin-3-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 53174855
3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 135859553
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
N'-(3-chloro-4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7256111

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 135868814) is 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc(-c2nnc(CCC(=O)NCC3CCCO3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is BZBCJPBQNRUECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11-4-5-12(9-14(11)19)17-21-18(25)15(22-23-17)6-7-16(24)20-10-13-3-2-8-26-13/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,20,24)(H,21,23,25).
What are the key properties of 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?
3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 376.84 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 135868814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).