N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

C12H19N5O2S2 — CID 106093530

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCC(C)NCc1sccc1S(=O)(=O)NCc1ncn(C)n1
InChIInChI=1S/C12H19N5O2S2/c1-9(2)13-6-10-11(4-5-20-10)21(18,19)15-7-12-14-8-17(3)16-12/h4-5,8-9,13,15H,6-7H2,1-3H3
InChIKeyLGDOEMMUEPNMPK-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.85
Rot. Bonds7

About N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (PubChem CID 106093530) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
PubChem CID106093530
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCC(C)NCc1sccc1S(=O)(=O)NCc1ncn(C)n1
InChIInChI=1S/C12H19N5O2S2/c1-9(2)13-6-10-11(4-5-20-10)21(18,19)15-7-12-14-8-17(3)16-12/h4-5,8-9,13,15H,6-7H2,1-3H3
InChIKeyLGDOEMMUEPNMPK-UHFFFAOYSA-N
XLogP0.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide with MolForge

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Related Compounds

N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106018077
N-(3-methylbutyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106059096
N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106383944
N-(6-methyl-2-pyridinyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106086895
1-methyl-3-[(sulfamoylamino)methyl]-1,2,4-triazole
CID 103882779
N-(4-chlorophenyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106060779
3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid
CID 139014035
N-(2-bromophenyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106061210
2-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
CID 106084380
2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081448
N-(4-methyl-3-pyridinyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106063128
N-(oxan-3-yl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106065252

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (CID 106093530) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is CC(C)NCc1sccc1S(=O)(=O)NCc1ncn(C)n1.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The InChIKey is LGDOEMMUEPNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-9(2)13-6-10-11(4-5-20-10)21(18,19)15-7-12-14-8-17(3)16-12/h4-5,8-9,13,15H,6-7H2,1-3H3.
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide has a molecular weight of 329.45 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106093530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).