(3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide

C25H26ClN5O3 — CID 42585369

IUPAC(3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
SMILESCCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)NCc4ccccc4Cl)nnc3c2=O)cc1
InChIInChI=1S/C25H26ClN5O3/c1-3-34-20-10-8-19(9-11-20)30-12-13-31-22(28-29-24(31)25(30)33)14-17(2)15-23(32)27-16-18-6-4-5-7-21(18)26/h4-13,17H,3,14-16H2,1-2H3,(H,27,32)/t17-/m0/s1
InChIKeyONJCVGLHCFNHTH-KRWDZBQOSA-N
MW479.97 g/mol
LogP3.82
Rot. Bonds9

About (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide

(3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide (PubChem CID 42585369) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
PubChem CID42585369
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name(3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
SMILESCCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)NCc4ccccc4Cl)nnc3c2=O)cc1
InChIInChI=1S/C25H26ClN5O3/c1-3-34-20-10-8-19(9-11-20)30-12-13-31-22(28-29-24(31)25(30)33)14-17(2)15-23(32)27-16-18-6-4-5-7-21(18)26/h4-13,17H,3,14-16H2,1-2H3,(H,27,32)/t17-/m0/s1
InChIKeyONJCVGLHCFNHTH-KRWDZBQOSA-N
XLogP3.82
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 50795913
(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide
CID 94079693
(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079610
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenoxy)acetamide
CID 7639773
N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 50795893
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-propan-2-ylbutanamide
CID 94079642
(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079577
N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 50795835
N-[(4-methoxyphenyl)methyl]-3-[7-(4-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949152
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide
CID 50806358
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580848

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide (CID 42585369) is (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide.
What is the SMILES notation for (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The canonical SMILES for (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide is CCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)NCc4ccccc4Cl)nnc3c2=O)cc1.
What is the InChIKey of (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The InChIKey is ONJCVGLHCFNHTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-3-34-20-10-8-19(9-11-20)30-12-13-31-22(28-29-24(31)25(30)33)14-17(2)15-23(32)27-16-18-6-4-5-7-21(18)26/h4-13,17H,3,14-16H2,1-2H3,(H,27,32)/t17-/m0/s1.
What are the key properties of (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
(3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide has a molecular weight of 479.97 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 42585369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).