(3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one

C21H24N6O — CID 97445877

IUPAC(3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCNC(=O)[C@@H]1Cc1nc(-c2ccccc2)nn1-c1ccccn1
InChIInChI=1S/C21H24N6O/c1-15(2)26-13-12-23-21(28)17(26)14-19-24-20(16-8-4-3-5-9-16)25-27(19)18-10-6-7-11-22-18/h3-11,15,17H,12-14H2,1-2H3,(H,23,28)/t17-/m0/s1
InChIKeyXDPJKRMYKRQVNU-KRWDZBQOSA-N
MW376.46 g/mol
LogP2.08
Rot. Bonds5

About (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one

(3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one (PubChem CID 97445877) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one
PubChem CID97445877
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCNC(=O)[C@@H]1Cc1nc(-c2ccccc2)nn1-c1ccccn1
InChIInChI=1S/C21H24N6O/c1-15(2)26-13-12-23-21(28)17(26)14-19-24-20(16-8-4-3-5-9-16)25-27(19)18-10-6-7-11-22-18/h3-11,15,17H,12-14H2,1-2H3,(H,23,28)/t17-/m0/s1
InChIKeyXDPJKRMYKRQVNU-KRWDZBQOSA-N
XLogP2.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one
CID 97207490
2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine
CID 86677493
2-(3-oxo-1-propan-2-ylpiperazin-2-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
CID 90651920
2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 25381744
2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 95132319
N-methyl-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-(quinolin-3-ylmethyl)acetamide
CID 95209407
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-propan-2-ylpiperazin-2-one
CID 8023519
2-[3-methyl-5-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,4-triazol-1-yl]pyridine
CID 50962004
2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 137098586
4-(2-amino-1-pyridin-2-ylpropyl)-3-methylpiperazin-2-one
CID 63594897
2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071303
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetamide
CID 50959250

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one?
The IUPAC name of (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one (CID 97445877) is (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one is CC(C)N1CCNC(=O)[C@@H]1Cc1nc(-c2ccccc2)nn1-c1ccccn1.
What is the InChIKey of (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one?
The InChIKey is XDPJKRMYKRQVNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15(2)26-13-12-23-21(28)17(26)14-19-24-20(16-8-4-3-5-9-16)25-27(19)18-10-6-7-11-22-18/h3-11,15,17H,12-14H2,1-2H3,(H,23,28)/t17-/m0/s1.
What are the key properties of (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one?
(3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one has a molecular weight of 376.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 97445877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).