N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide

C15H16N4O2S3 — CID 42277593

IUPACN-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide
SMILESCSc1nnc(CNS(=O)(=O)c2cccs2)n1-c1ccccc1C
InChIInChI=1S/C15H16N4O2S3/c1-11-6-3-4-7-12(11)19-13(17-18-15(19)22-2)10-16-24(20,21)14-8-5-9-23-14/h3-9,16H,10H2,1-2H3
InChIKeyFWQKFAYPSUGBHA-UHFFFAOYSA-N
MW380.52 g/mol
LogP2.84
Rot. Bonds6

About N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide

N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide (PubChem CID 42277593) has the molecular formula C15H16N4O2S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide
PubChem CID42277593
Molecular FormulaC15H16N4O2S3
Molecular Weight380.52 g/mol
Exact Mass380.04
IUPAC NameN-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide
SMILESCSc1nnc(CNS(=O)(=O)c2cccs2)n1-c1ccccc1C
InChIInChI=1S/C15H16N4O2S3/c1-11-6-3-4-7-12(11)19-13(17-18-15(19)22-2)10-16-24(20,21)14-8-5-9-23-14/h3-9,16H,10H2,1-2H3
InChIKeyFWQKFAYPSUGBHA-UHFFFAOYSA-N
XLogP2.84
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide (CID 42277593) is N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide is CSc1nnc(CNS(=O)(=O)c2cccs2)n1-c1ccccc1C.
What is the InChIKey of N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is FWQKFAYPSUGBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S3/c1-11-6-3-4-7-12(11)19-13(17-18-15(19)22-2)10-16-24(20,21)14-8-5-9-23-14/h3-9,16H,10H2,1-2H3.
What are the key properties of N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide?
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 380.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 42277593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).