5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide

C9H11BrN4O2S2 — CID 79988088

IUPAC5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ncn[nH]2)sc1Br
InChIInChI=1S/C9H11BrN4O2S2/c1-6-3-8(17-9(6)10)18(15,16)14(2)4-7-11-5-12-13-7/h3,5H,4H2,1-2H3,(H,11,12,13)
InChIKeyDVEXOTFHAQHDEY-UHFFFAOYSA-N
MW351.25 g/mol
LogP1.76
Rot. Bonds4

About 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide

5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide (PubChem CID 79988088) has the molecular formula C9H11BrN4O2S2 and a molecular weight of 351.25 g/mol. Its IUPAC name is 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
PubChem CID79988088
Molecular FormulaC9H11BrN4O2S2
Molecular Weight351.25 g/mol
Exact Mass349.95
IUPAC Name5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ncn[nH]2)sc1Br
InChIInChI=1S/C9H11BrN4O2S2/c1-6-3-8(17-9(6)10)18(15,16)14(2)4-7-11-5-12-13-7/h3,5H,4H2,1-2H3,(H,11,12,13)
InChIKeyDVEXOTFHAQHDEY-UHFFFAOYSA-N
XLogP1.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide (CID 79988088) is 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2ncn[nH]2)sc1Br.
What is the InChIKey of 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is DVEXOTFHAQHDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2S2/c1-6-3-8(17-9(6)10)18(15,16)14(2)4-7-11-5-12-13-7/h3,5H,4H2,1-2H3,(H,11,12,13).
What are the key properties of 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide?
5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 351.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 79988088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).