N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

C21H28N4O4 — CID 135872340

IUPACN-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOc1cc(OC)cc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)c1
InChIInChI=1S/C21H28N4O4/c1-28-16-10-15(11-17(12-16)29-2)20-23-21(27)18(24-25-20)8-9-19(26)22-13-14-6-4-3-5-7-14/h10-12,14H,3-9,13H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyNSVSJPZJAQYYDG-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.48
Rot. Bonds8

About N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135872340) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135872340
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOc1cc(OC)cc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)c1
InChIInChI=1S/C21H28N4O4/c1-28-16-10-15(11-17(12-16)29-2)20-23-21(27)18(24-25-20)8-9-19(26)22-13-14-6-4-3-5-7-14/h10-12,14H,3-9,13H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyNSVSJPZJAQYYDG-UHFFFAOYSA-N
XLogP2.48
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135859019
N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859371
3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide
CID 136836822
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868877
N-(cyclopropylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859645
N-cyclohexyl-3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871818
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide
CID 135871985
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
N-cyclopentyl-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868535
N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135871905
3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 135868814

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (CID 135872340) is N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is COc1cc(OC)cc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)c1.
What is the InChIKey of N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is NSVSJPZJAQYYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-28-16-10-15(11-17(12-16)29-2)20-23-21(27)18(24-25-20)8-9-19(26)22-13-14-6-4-3-5-7-14/h10-12,14H,3-9,13H2,1-2H3,(H,22,26)(H,23,25,27).
What are the key properties of N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 400.48 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135872340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).