2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide

C14H12ClN5O4S — CID 100643547

IUPAC2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide
SMILESCc1ccn2c(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)cc3Cl)nnc2c1
InChIInChI=1S/C14H12ClN5O4S/c1-8-3-4-19-13(5-8)16-17-14(19)18-25(23,24)12-7-11(20(21)22)9(2)6-10(12)15/h3-7H,1-2H3,(H,17,18)
InChIKeyKYSSNTSIJWSACU-UHFFFAOYSA-N
MW381.80 g/mol
LogP2.71
Rot. Bonds4

About 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide

2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide (PubChem CID 100643547) has the molecular formula C14H12ClN5O4S and a molecular weight of 381.80 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide
PubChem CID100643547
Molecular FormulaC14H12ClN5O4S
Molecular Weight381.80 g/mol
Exact Mass381.03
IUPAC Name2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide
SMILESCc1ccn2c(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)cc3Cl)nnc2c1
InChIInChI=1S/C14H12ClN5O4S/c1-8-3-4-19-13(5-8)16-17-14(19)18-25(23,24)12-7-11(20(21)22)9(2)6-10(12)15/h3-7H,1-2H3,(H,17,18)
InChIKeyKYSSNTSIJWSACU-UHFFFAOYSA-N
XLogP2.71
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 52.71
H-Bond Donors ≤ 51
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-chloro-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzenesulfonamide
CID 167889546
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375
N-(4-chloro-3-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22775100
2-chloro-7-methyl-3-nitroimidazo[1,2-a]pyridine
CID 28945252
2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide
CID 97001248
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
2-chloro-N,4-dimethyl-5-nitroaniline
CID 118991165
2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 122147055
6-chloro-N-(2,5-dimethyl-4-nitrophenyl)pyridazine-3-carboxamide
CID 103145316
4-chloro-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 60533121
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774128

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide (CID 100643547) is 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide is Cc1ccn2c(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)cc3Cl)nnc2c1.
What is the InChIKey of 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide?
The InChIKey is KYSSNTSIJWSACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O4S/c1-8-3-4-19-13(5-8)16-17-14(19)18-25(23,24)12-7-11(20(21)22)9(2)6-10(12)15/h3-7H,1-2H3,(H,17,18).
What are the key properties of 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide?
2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide has a molecular weight of 381.80 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 100643547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).