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

C22H30N4O3 — CID 135859019

IUPACN-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
SMILESCC(C)Oc1ccc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H30N4O3/c1-15(2)29-18-10-8-17(9-11-18)21-24-22(28)19(25-26-21)12-13-20(27)23-14-16-6-4-3-5-7-16/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyHXJMHXXSMFPSLP-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.25
Rot. Bonds8

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

N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135859019) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135859019
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
SMILESCC(C)Oc1ccc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H30N4O3/c1-15(2)29-18-10-8-17(9-11-18)21-24-22(28)19(25-26-21)12-13-20(27)23-14-16-6-4-3-5-7-16/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyHXJMHXXSMFPSLP-UHFFFAOYSA-N
XLogP3.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxybenzyl)-3-(4-oxo-4H-pyrido[2,1-c][1,2,4]triazin-3-yl)propanamide
CID 71702881
N-[(4-fluorophenyl)methyl]-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135868437
N-(butan-2-yl)-3-{5-oxo-3-[3-(prop-2-en-1-yloxy)phenyl]-2,5-dihydro-1,2,4-triazin-6-yl}propanamide
CID 135868433
N-(4-isopropoxybenzyl)cyclohexanecarboxamide
CID 974057
N-[(4-ethoxyphenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 4782767
2-(Oxan-4-YL)-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
CID 91907754
N-(3-Methylbutyl)-3-{5-oxo-3-[4-(propan-2-yloxy)phenyl]-2,5-dihydro-1,2,4-triazin-6-YL}propanamide
CID 135868231
3-(4-methoxyphenyl)-6-(3-oxo-3-piperidinopropyl)-1,2,4-triazin-5(2H)-one
CID 135868240
N-(Butan-2-YL)-3-[3-(4-ethoxyphenyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-YL]propanamide
CID 135868259
3-[3-(4-Ethoxyphenyl)-5-oxo-2,5-dihydro-1,2,4-triazin-6-YL]-N-(2-phenylethyl)propanamide
CID 135868260
3-{5-Oxo-3-[3-(propan-2-yloxy)phenyl]-2,5-dihydro-1,2,4-triazin-6-YL}-N-(propan-2-YL)propanamide
CID 135868391
N-Cyclohexyl-3-{5-oxo-3-[3-(propan-2-yloxy)phenyl]-2,5-dihydro-1,2,4-triazin-6-YL}propanamide
CID 135868393

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide (CID 135859019) is N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide is CC(C)Oc1ccc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is HXJMHXXSMFPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(2)29-18-10-8-17(9-11-18)21-24-22(28)19(25-26-21)12-13-20(27)23-14-16-6-4-3-5-7-16/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,23,27)(H,24,26,28).
What are the key properties of N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 398.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135859019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).