N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide

C21H26N4O3 — CID 135871905

IUPACN-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
SMILESC=CCOc1cccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)c1
InChIInChI=1S/C21H26N4O3/c1-2-13-28-17-10-6-7-15(14-17)20-23-21(27)18(24-25-20)11-12-19(26)22-16-8-4-3-5-9-16/h2,6-7,10,14,16H,1,3-5,8-9,11-13H2,(H,22,26)(H,23,25,27)
InChIKeyKIMPRCCSFAAOAX-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.78
Rot. Bonds8

About N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide

N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135871905) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135871905
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
SMILESC=CCOc1cccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)c1
InChIInChI=1S/C21H26N4O3/c1-2-13-28-17-10-6-7-15(14-17)20-23-21(27)18(24-25-20)11-12-19(26)22-16-8-4-3-5-9-16/h2,6-7,10,14,16H,1,3-5,8-9,11-13H2,(H,22,26)(H,23,25,27)
InChIKeyKIMPRCCSFAAOAX-UHFFFAOYSA-N
XLogP2.78
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
CID 135859291
N-cyclopentyl-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868535
N-cyclopropyl-3-[5-oxo-3-(4-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135859050
ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135871909
N-cyclohexyl-3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871818
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
CID 135859663
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135868513
N-cyclopropyl-3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871829
ethyl (3R)-1-[3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836931
N-(cyclopropylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859645
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485
N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859371

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide (CID 135871905) is N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide is C=CCOc1cccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)c1.
What is the InChIKey of N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is KIMPRCCSFAAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-13-28-17-10-6-7-15(14-17)20-23-21(27)18(24-25-20)11-12-19(26)22-16-8-4-3-5-9-16/h2,6-7,10,14,16H,1,3-5,8-9,11-13H2,(H,22,26)(H,23,25,27).
What are the key properties of N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 382.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135871905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).