5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide

C14H10BrN5O2S2 — CID 154751289

IUPAC5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ncn(-c3ccc(C#N)cc3)n2)sc1Br
InChIInChI=1S/C14H10BrN5O2S2/c1-9-6-12(23-13(9)15)24(21,22)19-14-17-8-20(18-14)11-4-2-10(7-16)3-5-11/h2-6,8H,1H3,(H,18,19)
InChIKeyUEVXHUCEGAYCEL-UHFFFAOYSA-N
MW424.31 g/mol
LogP3.07
Rot. Bonds4

About 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide

5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide (PubChem CID 154751289) has the molecular formula C14H10BrN5O2S2 and a molecular weight of 424.31 g/mol. Its IUPAC name is 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide
PubChem CID154751289
Molecular FormulaC14H10BrN5O2S2
Molecular Weight424.31 g/mol
Exact Mass422.95
IUPAC Name5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ncn(-c3ccc(C#N)cc3)n2)sc1Br
InChIInChI=1S/C14H10BrN5O2S2/c1-9-6-12(23-13(9)15)24(21,22)19-14-17-8-20(18-14)11-4-2-10(7-16)3-5-11/h2-6,8H,1H3,(H,18,19)
InChIKeyUEVXHUCEGAYCEL-UHFFFAOYSA-N
XLogP3.07
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide
CID 75386497
5-bromo-4-methyl-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide
CID 114389150
N-(4-amino-2-cyanophenyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 79988390
5-bromo-N-(2-bromo-3-pyridinyl)-4-methylthiophene-2-sulfonamide
CID 113267852
5-bromo-N-(2-cyano-3-fluorophenyl)-4-methylthiophene-2-sulfonamide
CID 79989335
5-bromo-N-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-sulfonamide
CID 107612767
5-bromo-4-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 79939163
5-bromo-N-(4-bromo-3,5-dimethylphenyl)-4-methylthiophene-2-sulfonamide
CID 107575185
5-bromo-N-(4-fluorophenyl)-4-methylthiophene-2-sulfonamide
CID 79933721
5-bromo-4-methyl-N-(1H-pyrazol-5-yl)thiophene-2-sulfonamide
CID 79989224
5-bromo-N-(4-hydroxy-2,5-dimethylphenyl)-4-methylthiophene-2-sulfonamide
CID 106831901
5-bromo-N-(3,5-dichlorophenyl)-4-methylthiophene-2-sulfonamide
CID 79995879

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide (CID 154751289) is 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)Nc2ncn(-c3ccc(C#N)cc3)n2)sc1Br.
What is the InChIKey of 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide?
The InChIKey is UEVXHUCEGAYCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O2S2/c1-9-6-12(23-13(9)15)24(21,22)19-14-17-8-20(18-14)11-4-2-10(7-16)3-5-11/h2-6,8H,1H3,(H,18,19).
What are the key properties of 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide?
5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide has a molecular weight of 424.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 154751289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).