(3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one

C18H24ClN5O — CID 164641716

IUPAC(3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one
SMILESCCC[C@@]1(C)C(=O)NCCN1Cc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H24ClN5O/c1-4-9-18(2)17(25)20-10-11-24(18)12-15-21-22-16(23(15)3)13-5-7-14(19)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,20,25)/t18-/m0/s1
InChIKeyPZASIPGFFJZXBS-SFHVURJKSA-N
MW361.88 g/mol
LogP2.63
Rot. Bonds5

About (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one

(3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one (PubChem CID 164641716) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one
PubChem CID164641716
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC Name(3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one
SMILESCCC[C@@]1(C)C(=O)NCCN1Cc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H24ClN5O/c1-4-9-18(2)17(25)20-10-11-24(18)12-15-21-22-16(23(15)3)13-5-7-14(19)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,20,25)/t18-/m0/s1
InChIKeyPZASIPGFFJZXBS-SFHVURJKSA-N
XLogP2.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585723
N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134796634
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134791270
CID 138911347
CID 138911347
2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370518
US11845767, Example 322
CID 170795421
US11845767, Example 351
CID 170795449
N-(2-methylbutan-2-yl)-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 53548166
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-pentan-3-ylacetamide
CID 53548167
N-cyclohexyl-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 53548179
2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-phenyl-N-propan-2-ylacetamide
CID 53590767
N-{[3-(3-chlorobenzyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
CID 72914439

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one?
The IUPAC name of (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one (CID 164641716) is (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one?
The canonical SMILES for (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one is CCC[C@@]1(C)C(=O)NCCN1Cc1nnc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one?
The InChIKey is PZASIPGFFJZXBS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-4-9-18(2)17(25)20-10-11-24(18)12-15-21-22-16(23(15)3)13-5-7-14(19)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,20,25)/t18-/m0/s1.
What are the key properties of (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one?
(3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one has a molecular weight of 361.88 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methyl-3-propylpiperazin-2-one is sourced from PubChem (CID 164641716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).