2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one

C22H25ClN6O — CID 69409244

IUPAC2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1
InChIInChI=1S/C22H25ClN6O/c23-19-7-5-17(6-8-19)13-20(24)22(30)28-11-9-27(10-12-28)21-4-2-1-3-18(21)14-29-16-25-15-26-29/h1-8,15-16,20H,9-14,24H2
InChIKeyRJNJTOPIRJUOSN-UHFFFAOYSA-N
MW424.94 g/mol
LogP2.20
Rot. Bonds6

About 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one

2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 69409244) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID69409244
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1
InChIInChI=1S/C22H25ClN6O/c23-19-7-5-17(6-8-19)13-20(24)22(30)28-11-9-27(10-12-28)21-4-2-1-3-18(21)14-29-16-25-15-26-29/h1-8,15-16,20H,9-14,24H2
InChIKeyRJNJTOPIRJUOSN-UHFFFAOYSA-N
XLogP2.20
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one
CID 11177926
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58996716
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 58996760
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
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4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 143055909
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67540412
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52944982
2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 74371428

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one (CID 69409244) is 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one is NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is RJNJTOPIRJUOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c23-19-7-5-17(6-8-19)13-20(24)22(30)28-11-9-27(10-12-28)21-4-2-1-3-18(21)14-29-16-25-15-26-29/h1-8,15-16,20H,9-14,24H2.
What are the key properties of 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one?
2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 424.94 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 69409244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).