2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C17H20N5O3S+ — CID 7293495

IUPAC2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)[NH+]3CCCC3)c(O)n2n1
InChIInChI=1S/C17H19N5O3S/c1-2-13-18-17-21(19-13)16(23)15(26-17)14(20-9-3-4-10-20)11-5-7-12(8-6-11)22(24)25/h5-8,14,23H,2-4,9-10H2,1H3/p+1/t14-/m0/s1
InChIKeyYLECQBLIXIPPSB-AWEZNQCLSA-O
MW374.45 g/mol
LogP1.74
Rot. Bonds5

About 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7293495) has the molecular formula C17H20N5O3S+ and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7293495
Molecular FormulaC17H20N5O3S+
Molecular Weight374.45 g/mol
Exact Mass374.13
IUPAC Name2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)[NH+]3CCCC3)c(O)n2n1
InChIInChI=1S/C17H19N5O3S/c1-2-13-18-17-21(19-13)16(23)15(26-17)14(20-9-3-4-10-20)11-5-7-12(8-6-11)22(24)25/h5-8,14,23H,2-4,9-10H2,1H3/p+1/t14-/m0/s1
InChIKeyYLECQBLIXIPPSB-AWEZNQCLSA-O
XLogP1.74
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293457
5-[(R)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293617
5-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293619
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-nitrophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293956
2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293746
2-ethyl-5-[(3-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18575988
2-ethyl-5-[(R)-(2-fluorophenyl)-piperidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293569
5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105195
ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate
CID 26562710
5-[(R)-(3,4-difluorophenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293774
5-[(R)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293978
2-ethyl-5-[(S)-(3-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294065

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7293495) is 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)[NH+]3CCCC3)c(O)n2n1.
What is the InChIKey of 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is YLECQBLIXIPPSB-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H19N5O3S/c1-2-13-18-17-21(19-13)16(23)15(26-17)14(20-9-3-4-10-20)11-5-7-12(8-6-11)22(24)25/h5-8,14,23H,2-4,9-10H2,1H3/p+1/t14-/m0/s1.
What are the key properties of 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 374.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(S)-(4-nitrophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7293495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).