5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide

C12H13N5O2S2 — CID 167769145

IUPAC5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2cc(C#N)ccc2C)nn1C
InChIInChI=1S/C12H13N5O2S2/c1-8-4-5-9(7-13)6-10(8)21(18,19)16-11-14-12(20-3)17(2)15-11/h4-6H,1-3H3,(H,15,16)
InChIKeyIBMRTECIRYYJHK-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.52
Rot. Bonds4

About 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide

5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 167769145) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID167769145
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC Name5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2cc(C#N)ccc2C)nn1C
InChIInChI=1S/C12H13N5O2S2/c1-8-4-5-9(7-13)6-10(8)21(18,19)16-11-14-12(20-3)17(2)15-11/h4-6H,1-3H3,(H,15,16)
InChIKeyIBMRTECIRYYJHK-UHFFFAOYSA-N
XLogP1.52
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 25044190
4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 25047142
5-cyano-N-(4,6-dimethyl-2-pyridinyl)-2-methylbenzenesulfonamide
CID 115749656
5-cyano-N-(4-formylphenyl)-2-methylbenzenesulfonamide
CID 106912855
5-cyano-2-methyl-N-(5-methyl-3-pyridinyl)benzenesulfonamide
CID 103739261
5-cyano-2-methyl-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114912630
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
CID 79529154
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide (CID 167769145) is 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide is CSc1nc(NS(=O)(=O)c2cc(C#N)ccc2C)nn1C.
What is the InChIKey of 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is IBMRTECIRYYJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-8-4-5-9(7-13)6-10(8)21(18,19)16-11-14-12(20-3)17(2)15-11/h4-6H,1-3H3,(H,15,16).
What are the key properties of 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 323.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 167769145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).