4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide

C11H15N5O2S2 — CID 106082000

IUPAC4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide
SMILESCCCNCc1csc(S(=O)(=O)Nc2nccnn2)c1
InChIInChI=1S/C11H15N5O2S2/c1-2-3-12-7-9-6-10(19-8-9)20(17,18)16-11-13-4-5-14-15-11/h4-6,8,12H,2-3,7H2,1H3,(H,13,15,16)
InChIKeyXEQZFYXPRUTMDI-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.23
Rot. Bonds7

About 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide

4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide (PubChem CID 106082000) has the molecular formula C11H15N5O2S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide
PubChem CID106082000
Molecular FormulaC11H15N5O2S2
Molecular Weight313.41 g/mol
Exact Mass313.07
IUPAC Name4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide
SMILESCCCNCc1csc(S(=O)(=O)Nc2nccnn2)c1
InChIInChI=1S/C11H15N5O2S2/c1-2-3-12-7-9-6-10(19-8-9)20(17,18)16-11-13-4-5-14-15-11/h4-6,8,12H,2-3,7H2,1H3,(H,13,15,16)
InChIKeyXEQZFYXPRUTMDI-UHFFFAOYSA-N
XLogP1.23
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide (CID 106082000) is 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide is CCCNCc1csc(S(=O)(=O)Nc2nccnn2)c1.
What is the InChIKey of 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is XEQZFYXPRUTMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S2/c1-2-3-12-7-9-6-10(19-8-9)20(17,18)16-11-13-4-5-14-15-11/h4-6,8,12H,2-3,7H2,1H3,(H,13,15,16).
What are the key properties of 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide?
4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 313.41 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 106082000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).