4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide

C11H16N4O2S2 — CID 113366364

IUPAC4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide
SMILESCC(C)(C)n1c(Cc2ccsc2)nnc1S(N)(=O)=O
InChIInChI=1S/C11H16N4O2S2/c1-11(2,3)15-9(6-8-4-5-18-7-8)13-14-10(15)19(12,16)17/h4-5,7H,6H2,1-3H3,(H2,12,16,17)
InChIKeyIOTWFIJUPGJVBK-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.33
Rot. Bonds3

About 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide

4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide (PubChem CID 113366364) has the molecular formula C11H16N4O2S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide
PubChem CID113366364
Molecular FormulaC11H16N4O2S2
Molecular Weight300.41 g/mol
Exact Mass300.07
IUPAC Name4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide
SMILESCC(C)(C)n1c(Cc2ccsc2)nnc1S(N)(=O)=O
InChIInChI=1S/C11H16N4O2S2/c1-11(2,3)15-9(6-8-4-5-18-7-8)13-14-10(15)19(12,16)17/h4-5,7H,6H2,1-3H3,(H2,12,16,17)
InChIKeyIOTWFIJUPGJVBK-UHFFFAOYSA-N
XLogP1.33
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[5-(thiophen-3-ylmethyl)tetrazol-1-yl]propanoic acid
CID 66041995
3-(thiophen-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166318370
2-methyl-1-(thiophen-3-ylmethylsulfonyl)propan-2-amine
CID 81189148
3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62389874
4-propyl-3-(thiophen-3-ylmethyl)-1,2,4-triazole
CID 115395118
4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide
CID 104673283
[1-methyl-2-(thiophen-3-ylmethyl)benzimidazol-5-yl]methanamine
CID 65040340
2-[[4-(2-methylpropyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393118
2-methyl-1-(thiophen-3-ylmethylsulfanyl)propan-2-amine
CID 66229730
1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea
CID 84586947
2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391748
methyl (2R)-2-amino-2-methyl-3-thiophen-3-ylpropanoate
CID 164676208

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide (CID 113366364) is 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide is CC(C)(C)n1c(Cc2ccsc2)nnc1S(N)(=O)=O.
What is the InChIKey of 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is IOTWFIJUPGJVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S2/c1-11(2,3)15-9(6-8-4-5-18-7-8)13-14-10(15)19(12,16)17/h4-5,7H,6H2,1-3H3,(H2,12,16,17).
What are the key properties of 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide?
4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 300.41 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 113366364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).