2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide

C9H10ClN5O2S — CID 64517471

IUPAC2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C9H10ClN5O2S/c1-15(5-8-12-6-13-14-8)18(16,17)7-3-2-4-11-9(7)10/h2-4,6H,5H2,1H3,(H,12,13,14)
InChIKeyPYCFDRIXWOHEJQ-UHFFFAOYSA-N
MW287.73 g/mol
LogP0.67
Rot. Bonds4

About 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide

2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide (PubChem CID 64517471) has the molecular formula C9H10ClN5O2S and a molecular weight of 287.73 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
PubChem CID64517471
Molecular FormulaC9H10ClN5O2S
Molecular Weight287.73 g/mol
Exact Mass287.02
IUPAC Name2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C9H10ClN5O2S/c1-15(5-8-12-6-13-14-8)18(16,17)7-3-2-4-11-9(7)10/h2-4,6H,5H2,1H3,(H,12,13,14)
InChIKeyPYCFDRIXWOHEJQ-UHFFFAOYSA-N
XLogP0.67
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.73
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517173
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide
CID 104774035
3-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
CID 103306233
2-chloro-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-sulfonamide
CID 43564507
2-chloro-N-[(3,5-dichlorophenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 61047622
2-chloro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]pyridine-3-sulfonamide
CID 61052637
2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
CID 64512210
N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518800
2-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 61052630
2-fluoro-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 99801961
N-[(3-bromophenyl)methyl]-2-chloro-N-methylpyridine-3-sulfonamide
CID 61045073
2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 64517889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide?
The IUPAC name of 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide (CID 64517471) is 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide?
The canonical SMILES for 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide?
The InChIKey is PYCFDRIXWOHEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2S/c1-15(5-8-12-6-13-14-8)18(16,17)7-3-2-4-11-9(7)10/h2-4,6H,5H2,1H3,(H,12,13,14).
What are the key properties of 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide?
2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide has a molecular weight of 287.73 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 64517471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).