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

C9H14ClN5O4S2 — CID 45123709

IUPAC5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCCNc1nnc(-c2nn(C)c(C)c2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C9H12ClN5S.H2O4S/c1-4-11-9-13-12-8(16-9)7-6(10)5(2)15(3)14-7;1-5(2,3)4/h4H2,1-3H3,(H,11,13);(H2,1,2,3,4)
InChIKeyJLLCJLXHFKIIKY-UHFFFAOYSA-N
MW355.83 g/mol
LogP1.68
Rot. Bonds3

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

5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 45123709) has the molecular formula C9H14ClN5O4S2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

Compound Name5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid
PubChem CID45123709
Molecular FormulaC9H14ClN5O4S2
Molecular Weight355.83 g/mol
Exact Mass355.02
IUPAC Name5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCCNc1nnc(-c2nn(C)c(C)c2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C9H12ClN5S.H2O4S/c1-4-11-9-13-12-8(16-9)7-6(10)5(2)15(3)14-7;1-5(2,3)4/h4H2,1-3H3,(H,11,13);(H2,1,2,3,4)
InChIKeyJLLCJLXHFKIIKY-UHFFFAOYSA-N
XLogP1.68
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 4765202
N-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-isobutylamine
CID 756792
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 842840
N-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-thiadiazol-2-amine
CID 4143234
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 3547029
5-(4-chloro-1-methylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 45123705
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 45123707
N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 45123708
5-(1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 45123712
N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 45123714
5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 45123721
5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 4765569

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid?
The IUPAC name of 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 45123709) is 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid.
What is the SMILES notation for 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid?
The canonical SMILES for 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid is CCNc1nnc(-c2nn(C)c(C)c2Cl)s1.O=S(=O)(O)O.
What is the InChIKey of 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid?
The InChIKey is JLLCJLXHFKIIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5S.H2O4S/c1-4-11-9-13-12-8(16-9)7-6(10)5(2)15(3)14-7;1-5(2,3)4/h4H2,1-3H3,(H,11,13);(H2,1,2,3,4).
What are the key properties of 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid?
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 355.83 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-ethyl-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 45123709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).