4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide

C14H12BrN5O2S — CID 25331299

IUPAC4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(-n3cncn3)nc2)ccc1Br
InChIInChI=1S/C14H12BrN5O2S/c1-10-6-12(3-4-13(10)15)23(21,22)19-11-2-5-14(17-7-11)20-9-16-8-18-20/h2-9,19H,1H3
InChIKeyCWESKNCSCQWVJO-UHFFFAOYSA-N
MW394.25 g/mol
LogP2.53
Rot. Bonds4

About 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide

4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 25331299) has the molecular formula C14H12BrN5O2S and a molecular weight of 394.25 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID25331299
Molecular FormulaC14H12BrN5O2S
Molecular Weight394.25 g/mol
Exact Mass392.99
IUPAC Name4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(-n3cncn3)nc2)ccc1Br
InChIInChI=1S/C14H12BrN5O2S/c1-10-6-12(3-4-13(10)15)23(21,22)19-11-2-5-14(17-7-11)20-9-16-8-18-20/h2-9,19H,1H3
InChIKeyCWESKNCSCQWVJO-UHFFFAOYSA-N
XLogP2.53
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
CID 60732618
3-bromo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]thiophene-2-sulfonamide
CID 61062582
4-bromo-N-(6-chloro-5-methyl-3-pyridinyl)-3-methylbenzenesulfonamide
CID 103744901
2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
CID 55895321
N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide
CID 55568578
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742
4-methylsulfonyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 25344012
4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142
4-bromo-N-(5-chloropyrazin-2-yl)-3-methylbenzenesulfonamide
CID 103580611
4-bromo-N-(3,5-difluorophenyl)-3-methylbenzenesulfonamide
CID 35940070
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide
CID 60640765

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide (CID 25331299) is 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(-n3cncn3)nc2)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is CWESKNCSCQWVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O2S/c1-10-6-12(3-4-13(10)15)23(21,22)19-11-2-5-14(17-7-11)20-9-16-8-18-20/h2-9,19H,1H3.
What are the key properties of 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide?
4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 394.25 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 25331299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).