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

C9H19N5O2S — CID 55037930

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)NCc1nncn1C
InChIInChI=1S/C9H19N5O2S/c1-8(2)10-4-5-17(15,16)12-6-9-13-11-7-14(9)3/h7-8,10,12H,4-6H2,1-3H3
InChIKeyDAWPCSTXBMPZJD-UHFFFAOYSA-N
MW261.35 g/mol
LogP-0.77
Rot. Bonds7

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

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide (PubChem CID 55037930) has the molecular formula C9H19N5O2S and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
PubChem CID55037930
Molecular FormulaC9H19N5O2S
Molecular Weight261.35 g/mol
Exact Mass261.13
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)NCc1nncn1C
InChIInChI=1S/C9H19N5O2S/c1-8(2)10-4-5-17(15,16)12-6-9-13-11-7-14(9)3/h7-8,10,12H,4-6H2,1-3H3
InChIKeyDAWPCSTXBMPZJD-UHFFFAOYSA-N
XLogP-0.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide (CID 55037930) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide is CC(C)NCCS(=O)(=O)NCc1nncn1C.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide?
The InChIKey is DAWPCSTXBMPZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2S/c1-8(2)10-4-5-17(15,16)12-6-9-13-11-7-14(9)3/h7-8,10,12H,4-6H2,1-3H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide has a molecular weight of 261.35 g/mol, XLogP of -0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide is sourced from PubChem (CID 55037930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).