3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide

C8H17N5O2S — CID 64529649

IUPAC3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
SMILESNCCCS(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C8H17N5O2S/c9-4-2-6-16(14,15)12-5-1-3-8-10-7-11-13-8/h7,12H,1-6,9H2,(H,10,11,13)
InChIKeyWKWQQGWKRPGXJV-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.99
Rot. Bonds8

About 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide

3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide (PubChem CID 64529649) has the molecular formula C8H17N5O2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
PubChem CID64529649
Molecular FormulaC8H17N5O2S
Molecular Weight247.32 g/mol
Exact Mass247.11
IUPAC Name3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
SMILESNCCCS(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C8H17N5O2S/c9-4-2-6-16(14,15)12-5-1-3-8-10-7-11-13-8/h7,12H,1-6,9H2,(H,10,11,13)
InChIKeyWKWQQGWKRPGXJV-UHFFFAOYSA-N
XLogP-0.99
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide 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 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide?
The IUPAC name of 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide (CID 64529649) is 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide.
What is the SMILES notation for 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide?
The canonical SMILES for 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide is NCCCS(=O)(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide?
The InChIKey is WKWQQGWKRPGXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O2S/c9-4-2-6-16(14,15)12-5-1-3-8-10-7-11-13-8/h7,12H,1-6,9H2,(H,10,11,13).
What are the key properties of 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide?
3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide has a molecular weight of 247.32 g/mol, XLogP of -0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide is sourced from PubChem (CID 64529649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).