5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid

C8H12ClN5O4S2 — CID 45123705

IUPAC5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCCNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C8H10ClN5S.H2O4S/c1-3-10-8-12-11-7(15-8)6-5(9)4-14(2)13-6;1-5(2,3)4/h4H,3H2,1-2H3,(H,10,12);(H2,1,2,3,4)
InChIKeyBZEPVVWNBYCDTO-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.37
Rot. Bonds3

About 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid

5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 45123705) has the molecular formula C8H12ClN5O4S2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

Compound Name5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid
PubChem CID45123705
Molecular FormulaC8H12ClN5O4S2
Molecular Weight341.80 g/mol
Exact Mass341.00
IUPAC Name5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCCNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C8H10ClN5S.H2O4S/c1-3-10-8-12-11-7(15-8)6-5(9)4-14(2)13-6;1-5(2,3)4/h4H,3H2,1-2H3,(H,10,12);(H2,1,2,3,4)
InChIKeyBZEPVVWNBYCDTO-UHFFFAOYSA-N
XLogP1.37
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid 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 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid?
The IUPAC name of 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 45123705) is 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid.
What is the SMILES notation for 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid?
The canonical SMILES for 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid is CCNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O.
What is the InChIKey of 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid?
The InChIKey is BZEPVVWNBYCDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5S.H2O4S/c1-3-10-8-12-11-7(15-8)6-5(9)4-14(2)13-6;1-5(2,3)4/h4H,3H2,1-2H3,(H,10,12);(H2,1,2,3,4).
What are the key properties of 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid?
5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 341.80 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 45123705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).