sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate

C3HF3N3NaO3S2 — CID 174221654

IUPACsodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate
SMILESO=S(=O)([O-])Nc1nnc(C(F)(F)F)s1.[Na+]
InChIInChI=1S/C3H2F3N3O3S2.Na/c4-3(5,6)1-7-8-2(13-1)9-14(10,11)12;/h(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyPRYSDLOXACKZMT-UHFFFAOYSA-M
MW271.18 g/mol
LogP-2.57
Rot. Bonds2

About sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate

sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate (PubChem CID 174221654) has the molecular formula C3HF3N3NaO3S2 and a molecular weight of 271.18 g/mol. Its IUPAC name is sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate.

Molecular Properties

Compound Namesodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate
PubChem CID174221654
Molecular FormulaC3HF3N3NaO3S2
Molecular Weight271.18 g/mol
Exact Mass270.93
IUPAC Namesodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate
SMILESO=S(=O)([O-])Nc1nnc(C(F)(F)F)s1.[Na+]
InChIInChI=1S/C3H2F3N3O3S2.Na/c4-3(5,6)1-7-8-2(13-1)9-14(10,11)12;/h(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyPRYSDLOXACKZMT-UHFFFAOYSA-M
XLogP-2.57
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate 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 sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate?
The IUPAC name of sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate (CID 174221654) is sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate.
What is the SMILES notation for sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate?
The canonical SMILES for sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate is O=S(=O)([O-])Nc1nnc(C(F)(F)F)s1.[Na+].
What is the InChIKey of sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate?
The InChIKey is PRYSDLOXACKZMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2F3N3O3S2.Na/c4-3(5,6)1-7-8-2(13-1)9-14(10,11)12;/h(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate?
sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate has a molecular weight of 271.18 g/mol, XLogP of -2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfamate is sourced from PubChem (CID 174221654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).