2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium

C17H16ClN7O3S — CID 129130497

IUPAC2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium
SMILESCCS(=O)(=O)c1ccc(-n2cnc(Cl)n2)nc1-c1nc2cc(C)c[n+]([O-])c2n1C
InChIInChI=1S/C17H16ClN7O3S/c1-4-29(27,28)12-5-6-13(24-9-19-17(18)22-24)21-14(12)15-20-11-7-10(2)8-25(26)16(11)23(15)3/h5-9H,4H2,1-3H3
InChIKeyVKVHNQVMQLKIJU-UHFFFAOYSA-N
MW433.88 g/mol
LogP1.60
Rot. Bonds4

About 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium

2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium (PubChem CID 129130497) has the molecular formula C17H16ClN7O3S and a molecular weight of 433.88 g/mol. Its IUPAC name is 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium
PubChem CID129130497
Molecular FormulaC17H16ClN7O3S
Molecular Weight433.88 g/mol
Exact Mass433.07
IUPAC Name2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium
SMILESCCS(=O)(=O)c1ccc(-n2cnc(Cl)n2)nc1-c1nc2cc(C)c[n+]([O-])c2n1C
InChIInChI=1S/C17H16ClN7O3S/c1-4-29(27,28)12-5-6-13(24-9-19-17(18)22-24)21-14(12)15-20-11-7-10(2)8-25(26)16(11)23(15)3/h5-9H,4H2,1-3H3
InChIKeyVKVHNQVMQLKIJU-UHFFFAOYSA-N
XLogP1.60
TPSA122.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium?
The IUPAC name of 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium (CID 129130497) is 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium?
The canonical SMILES for 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium is CCS(=O)(=O)c1ccc(-n2cnc(Cl)n2)nc1-c1nc2cc(C)c[n+]([O-])c2n1C.
What is the InChIKey of 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium?
The InChIKey is VKVHNQVMQLKIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O3S/c1-4-29(27,28)12-5-6-13(24-9-19-17(18)22-24)21-14(12)15-20-11-7-10(2)8-25(26)16(11)23(15)3/h5-9H,4H2,1-3H3.
What are the key properties of 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium?
2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium has a molecular weight of 433.88 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 129130497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).