N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

C21H30N4O4 — CID 135872177

IUPACN-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCCC(C)NC(=O)CCc1nnc(-c2ccc(OCC(C)C)c(OC)c2)[nH]c1=O
InChIInChI=1S/C21H30N4O4/c1-6-14(4)22-19(26)10-8-16-21(27)23-20(25-24-16)15-7-9-17(18(11-15)28-5)29-12-13(2)3/h7,9,11,13-14H,6,8,10,12H2,1-5H3,(H,22,26)(H,23,25,27)
InChIKeyNSDLHVNTFSQXHB-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.72
Rot. Bonds10

About N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135872177) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135872177
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCCC(C)NC(=O)CCc1nnc(-c2ccc(OCC(C)C)c(OC)c2)[nH]c1=O
InChIInChI=1S/C21H30N4O4/c1-6-14(4)22-19(26)10-8-16-21(27)23-20(25-24-16)15-7-9-17(18(11-15)28-5)29-12-13(2)3/h7,9,11,13-14H,6,8,10,12H2,1-5H3,(H,22,26)(H,23,25,27)
InChIKeyNSDLHVNTFSQXHB-UHFFFAOYSA-N
XLogP2.72
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868728
3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135868608
N-[(2R)-butan-2-yl]-3-[3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836997
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
N-(2-methoxyethyl)-3-[3-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859296
N-butan-2-yl-3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868375
3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871654
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836794
N-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (CID 135872177) is N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is CCC(C)NC(=O)CCc1nnc(-c2ccc(OCC(C)C)c(OC)c2)[nH]c1=O.
What is the InChIKey of N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is NSDLHVNTFSQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-6-14(4)22-19(26)10-8-16-21(27)23-20(25-24-16)15-7-9-17(18(11-15)28-5)29-12-13(2)3/h7,9,11,13-14H,6,8,10,12H2,1-5H3,(H,22,26)(H,23,25,27).
What are the key properties of N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 402.50 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135872177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).