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

C23H32N4O3 — CID 136836822

IUPAC3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide
SMILESCC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H32N4O3/c1-3-16(2)30-19-11-9-18(10-12-19)22-25-23(29)20(26-27-22)13-14-21(28)24-15-17-7-5-4-6-8-17/h9-12,16-17H,3-8,13-15H2,1-2H3,(H,24,28)(H,25,27,29)/t16-/m0/s1
InChIKeyHVODKKBFJTZOQL-INIZCTEOSA-N
MW412.53 g/mol
LogP3.64
Rot. Bonds9

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

3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide (PubChem CID 136836822) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide
PubChem CID136836822
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide
SMILESCC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H32N4O3/c1-3-16(2)30-19-11-9-18(10-12-19)22-25-23(29)20(26-27-22)13-14-21(28)24-15-17-7-5-4-6-8-17/h9-12,16-17H,3-8,13-15H2,1-2H3,(H,24,28)(H,25,27,29)/t16-/m0/s1
InChIKeyHVODKKBFJTZOQL-INIZCTEOSA-N
XLogP3.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
N-(cyclohexylmethyl)-3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872340
3-[3-(4-butan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868335
N-cyclohexyl-3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871818
N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859371
N-cyclopropyl-3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871829
3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871624
N-(cyclopropylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859645
N-cyclohexyl-N-methyl-3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871834
N-[(2R)-butan-2-yl]-3-[3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836997

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide?
The IUPAC name of 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide (CID 136836822) is 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide.
What is the SMILES notation for 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide?
The canonical SMILES for 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide is CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide?
The InChIKey is HVODKKBFJTZOQL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-3-16(2)30-19-11-9-18(10-12-19)22-25-23(29)20(26-27-22)13-14-21(28)24-15-17-7-5-4-6-8-17/h9-12,16-17H,3-8,13-15H2,1-2H3,(H,24,28)(H,25,27,29)/t16-/m0/s1.
What are the key properties of 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide?
3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide has a molecular weight of 412.53 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide is sourced from PubChem (CID 136836822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).