N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide

C12H13ClN6O2S — CID 126827681

IUPACN-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NCc2nnc3c(Cl)cccn23)cn1C
InChIInChI=1S/C12H13ClN6O2S/c1-8-15-11(7-18(8)2)22(20,21)14-6-10-16-17-12-9(13)4-3-5-19(10)12/h3-5,7,14H,6H2,1-2H3
InChIKeyCMTAGCGVEZGIHF-UHFFFAOYSA-N
MW340.80 g/mol
LogP0.90
Rot. Bonds4

About N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide

N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 126827681) has the molecular formula C12H13ClN6O2S and a molecular weight of 340.80 g/mol. Its IUPAC name is N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID126827681
Molecular FormulaC12H13ClN6O2S
Molecular Weight340.80 g/mol
Exact Mass340.05
IUPAC NameN-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NCc2nnc3c(Cl)cccn23)cn1C
InChIInChI=1S/C12H13ClN6O2S/c1-8-15-11(7-18(8)2)22(20,21)14-6-10-16-17-12-9(13)4-3-5-19(10)12/h3-5,7,14H,6H2,1-2H3
InChIKeyCMTAGCGVEZGIHF-UHFFFAOYSA-N
XLogP0.90
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide (CID 126827681) is N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)NCc2nnc3c(Cl)cccn23)cn1C.
What is the InChIKey of N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is CMTAGCGVEZGIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2S/c1-8-15-11(7-18(8)2)22(20,21)14-6-10-16-17-12-9(13)4-3-5-19(10)12/h3-5,7,14H,6H2,1-2H3.
What are the key properties of N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide?
N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 340.80 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 126827681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).