N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide

C12H23N5O3S — CID 47036551

IUPACN-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)N(CCCNC(=O)C(C)n1cncn1)S(C)(=O)=O
InChIInChI=1S/C12H23N5O3S/c1-10(2)17(21(4,19)20)7-5-6-14-12(18)11(3)16-9-13-8-15-16/h8-11H,5-7H2,1-4H3,(H,14,18)
InChIKeyTZNGENYTATUKHE-UHFFFAOYSA-N
MW317.42 g/mol
LogP0.02
Rot. Bonds8

About N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 47036551) has the molecular formula C12H23N5O3S and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID47036551
Molecular FormulaC12H23N5O3S
Molecular Weight317.42 g/mol
Exact Mass317.15
IUPAC NameN-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)N(CCCNC(=O)C(C)n1cncn1)S(C)(=O)=O
InChIInChI=1S/C12H23N5O3S/c1-10(2)17(21(4,19)20)7-5-6-14-12(18)11(3)16-9-13-8-15-16/h8-11H,5-7H2,1-4H3,(H,14,18)
InChIKeyTZNGENYTATUKHE-UHFFFAOYSA-N
XLogP0.02
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide 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-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 47036551) is N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C)N(CCCNC(=O)C(C)n1cncn1)S(C)(=O)=O.
What is the InChIKey of N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is TZNGENYTATUKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S/c1-10(2)17(21(4,19)20)7-5-6-14-12(18)11(3)16-9-13-8-15-16/h8-11H,5-7H2,1-4H3,(H,14,18).
What are the key properties of N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 317.42 g/mol, XLogP of 0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 47036551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).