2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate

C18H20N6O6S — CID 58090794

IUPAC2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2cc(CCC(=O)Cn3ccnc3[N+](=O)[O-])nn2)cc1
InChIInChI=1S/C18H20N6O6S/c1-14-2-6-17(7-3-14)31(28,29)30-11-10-23-12-15(20-21-23)4-5-16(25)13-22-9-8-19-18(22)24(26)27/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyROMKXCCMAWDRRP-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.30
Rot. Bonds11

About 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate

2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 58090794) has the molecular formula C18H20N6O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
PubChem CID58090794
Molecular FormulaC18H20N6O6S
Molecular Weight448.46 g/mol
Exact Mass448.12
IUPAC Name2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2cc(CCC(=O)Cn3ccnc3[N+](=O)[O-])nn2)cc1
InChIInChI=1S/C18H20N6O6S/c1-14-2-6-17(7-3-14)31(28,29)30-11-10-23-12-15(20-21-23)4-5-16(25)13-22-9-8-19-18(22)24(26)27/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyROMKXCCMAWDRRP-UHFFFAOYSA-N
XLogP1.30
TPSA152.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride
CID 67157777
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
1-(2-fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 59511060
[(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 125282731
3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate
CID 162661788
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione
CID 138967463
4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole
CID 46215582
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate
CID 93115286
2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate
CID 90071710
1-[4-((18F)fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol
CID 25183522

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate (CID 58090794) is 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2cc(CCC(=O)Cn3ccnc3[N+](=O)[O-])nn2)cc1.
What is the InChIKey of 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is ROMKXCCMAWDRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6S/c1-14-2-6-17(7-3-14)31(28,29)30-11-10-23-12-15(20-21-23)4-5-16(25)13-22-9-8-19-18(22)24(26)27/h2-3,6-9,12H,4-5,10-11,13H2,1H3.
What are the key properties of 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate?
2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 448.46 g/mol, XLogP of 1.30, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58090794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).