N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide

C23H21ClFN5O2 — CID 50795835

IUPACN-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
SMILESCc1ccc(NC(=O)CC(C)Cc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1Cl
InChIInChI=1S/C23H21ClFN5O2/c1-14(11-21(31)26-17-7-6-15(2)19(24)13-17)10-20-27-28-22-23(32)29(8-9-30(20)22)18-5-3-4-16(25)12-18/h3-9,12-14H,10-11H2,1-2H3,(H,26,31)
InChIKeyYSXSOFOMCHKJIU-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.19
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide

N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide (PubChem CID 50795835) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
PubChem CID50795835
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
SMILESCc1ccc(NC(=O)CC(C)Cc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1Cl
InChIInChI=1S/C23H21ClFN5O2/c1-14(11-21(31)26-17-7-6-15(2)19(24)13-17)10-20-27-28-22-23(32)29(8-9-30(20)22)18-5-3-4-16(25)12-18/h3-9,12-14H,10-11H2,1-2H3,(H,26,31)
InChIKeyYSXSOFOMCHKJIU-UHFFFAOYSA-N
XLogP4.19
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079577
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 94079630
(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
(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079610
7-(3-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50795883
7-(3-fluorophenyl)-3-[(2R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 94079637
N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 46346128
N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804625
N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 50795805
3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide
CID 46341246
N-(1,3-benzodioxol-5-yl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804624
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The IUPAC name of 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) is N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide is Cc1ccc(NC(=O)CC(C)Cc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The InChIKey is YSXSOFOMCHKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-14(11-21(31)26-17-7-6-15(2)19(24)13-17)10-20-27-28-22-23(32)29(8-9-30(20)22)18-5-3-4-16(25)12-18/h3-9,12-14H,10-11H2,1-2H3,(H,26,31).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide has a molecular weight of 453.91 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 50795835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).