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

C22H23N5O5S — CID 46516961

IUPAC[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C22H23N5O5S/c1-25-13-23-24-22(25)33-20-9-7-15(11-17(20)27(29)30)21(28)26-10-4-5-16(26)14-6-8-18(31-2)19(12-14)32-3/h6-9,11-13,16H,4-5,10H2,1-3H3
InChIKeyAYQJISZNKICMII-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.87
Rot. Bonds7

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

[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 46516961) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
PubChem CID46516961
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C22H23N5O5S/c1-25-13-23-24-22(25)33-20-9-7-15(11-17(20)27(29)30)21(28)26-10-4-5-16(26)14-6-8-18(31-2)19(12-14)32-3/h6-9,11-13,16H,4-5,10H2,1-3H3
InChIKeyAYQJISZNKICMII-UHFFFAOYSA-N
XLogP3.87
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 55452861
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
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112766762
[4-(methylaminomethyl)piperidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119543164
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2080528
[(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
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23965731
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55337758

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (CID 46516961) is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is COc1ccc(C2CCCN2C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The InChIKey is AYQJISZNKICMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-25-13-23-24-22(25)33-20-9-7-15(11-17(20)27(29)30)21(28)26-10-4-5-16(26)14-6-8-18(31-2)19(12-14)32-3/h6-9,11-13,16H,4-5,10H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 469.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 46516961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).