N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide

C14H24N6O2S3 — CID 20544866

IUPACN-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide
SMILESCN(C)Cc1ccc(CSCCNc2nc(NS(C)(=O)=O)nn2C)s1
InChIInChI=1S/C14H24N6O2S3/c1-19(2)9-11-5-6-12(24-11)10-23-8-7-15-14-16-13(17-20(14)3)18-25(4,21)22/h5-6H,7-10H2,1-4H3,(H2,15,16,17,18)
InChIKeyTVCMPAGPCSOBDG-UHFFFAOYSA-N
MW404.59 g/mol
LogP1.65
Rot. Bonds10

About N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide

N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide (PubChem CID 20544866) has the molecular formula C14H24N6O2S3 and a molecular weight of 404.59 g/mol. Its IUPAC name is N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide
PubChem CID20544866
Molecular FormulaC14H24N6O2S3
Molecular Weight404.59 g/mol
Exact Mass404.11
IUPAC NameN-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide
SMILESCN(C)Cc1ccc(CSCCNc2nc(NS(C)(=O)=O)nn2C)s1
InChIInChI=1S/C14H24N6O2S3/c1-19(2)9-11-5-6-12(24-11)10-23-8-7-15-14-16-13(17-20(14)3)18-25(4,21)22/h5-6H,7-10H2,1-4H3,(H2,15,16,17,18)
InChIKeyTVCMPAGPCSOBDG-UHFFFAOYSA-N
XLogP1.65
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide?
The IUPAC name of N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide (CID 20544866) is N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide is CN(C)Cc1ccc(CSCCNc2nc(NS(C)(=O)=O)nn2C)s1.
What is the InChIKey of N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide?
The InChIKey is TVCMPAGPCSOBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2S3/c1-19(2)9-11-5-6-12(24-11)10-23-8-7-15-14-16-13(17-20(14)3)18-25(4,21)22/h5-6H,7-10H2,1-4H3,(H2,15,16,17,18).
What are the key properties of N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide?
N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide has a molecular weight of 404.59 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide is sourced from PubChem (CID 20544866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).