4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide

C12H19N5O2S2 — CID 106068124

IUPAC4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
SMILESCNCc1sc(S(=O)(=O)NCCCc2ncn[nH]2)cc1C
InChIInChI=1S/C12H19N5O2S2/c1-9-6-12(20-10(9)7-13-2)21(18,19)16-5-3-4-11-14-8-15-17-11/h6,8,13,16H,3-5,7H2,1-2H3,(H,14,15,17)
InChIKeyAXPBHJOWQJTKBY-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.81
Rot. Bonds8

About 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide

4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide (PubChem CID 106068124) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
PubChem CID106068124
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC Name4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
SMILESCNCc1sc(S(=O)(=O)NCCCc2ncn[nH]2)cc1C
InChIInChI=1S/C12H19N5O2S2/c1-9-6-12(20-10(9)7-13-2)21(18,19)16-5-3-4-11-14-8-15-17-11/h6,8,13,16H,3-5,7H2,1-2H3,(H,14,15,17)
InChIKeyAXPBHJOWQJTKBY-UHFFFAOYSA-N
XLogP0.81
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 79945818
2-methyl-5-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106067958
4-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylpropyl)thiophene-2-sulfonamide
CID 114141439
5-[(cyclopropylamino)methyl]-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
CID 106013527
5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-sulfonamide
CID 106068159
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
4-methyl-5-(methylaminomethyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]thiophene-2-sulfonamide
CID 106411268
5-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 64531762
N-(3-imidazol-1-ylpropyl)-4-methyl-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106029752
4-methyl-5-(methylaminomethyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 106095002
5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80727588

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide (CID 106068124) is 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide is CNCc1sc(S(=O)(=O)NCCCc2ncn[nH]2)cc1C.
What is the InChIKey of 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is AXPBHJOWQJTKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-9-6-12(20-10(9)7-13-2)21(18,19)16-5-3-4-11-14-8-15-17-11/h6,8,13,16H,3-5,7H2,1-2H3,(H,14,15,17).
What are the key properties of 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide?
4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 329.45 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 106068124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).