(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

C21H22N6O3S — CID 55452861

IUPAC(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C(c2ccccc2)C1
InChIInChI=1S/C21H22N6O3S/c1-24-10-11-26(18(13-24)15-6-4-3-5-7-15)20(28)16-8-9-19(17(12-16)27(29)30)31-21-23-22-14-25(21)2/h3-9,12,14,18H,10-11,13H2,1-2H3
InChIKeyWRFGXBRSKFGSPI-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.00
Rot. Bonds5

About (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 55452861) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
PubChem CID55452861
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C(c2ccccc2)C1
InChIInChI=1S/C21H22N6O3S/c1-24-10-11-26(18(13-24)15-6-4-3-5-7-15)20(28)16-8-9-19(17(12-16)27(29)30)31-21-23-22-14-25(21)2/h3-9,12,14,18H,10-11,13H2,1-2H3
InChIKeyWRFGXBRSKFGSPI-UHFFFAOYSA-N
XLogP3.00
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 46516961
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 120656235
(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 16962964
[4-(methylaminomethyl)piperidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119543164
(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 42930552
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide
CID 51166166
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The IUPAC name of (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (CID 55452861) is (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.
What is the SMILES notation for (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The canonical SMILES for (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is CN1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C(c2ccccc2)C1.
What is the InChIKey of (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The InChIKey is WRFGXBRSKFGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-24-10-11-26(18(13-24)15-6-4-3-5-7-15)20(28)16-8-9-19(17(12-16)27(29)30)31-21-23-22-14-25(21)2/h3-9,12,14,18H,10-11,13H2,1-2H3.
What are the key properties of (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 438.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 55452861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).