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

C11H18ClN5O4S2 — CID 45123707

IUPAC5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCc1c(Cl)c(-c2nnc(NCC(C)C)s2)nn1C.O=S(=O)(O)O
InChIInChI=1S/C11H16ClN5S.H2O4S/c1-6(2)5-13-11-15-14-10(18-11)9-8(12)7(3)17(4)16-9;1-5(2,3)4/h6H,5H2,1-4H3,(H,13,15);(H2,1,2,3,4)
InChIKeyZSZUBGOHGBXGSR-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.32
Rot. Bonds4

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

5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 45123707) has the molecular formula C11H18ClN5O4S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

Compound Name5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid
PubChem CID45123707
Molecular FormulaC11H18ClN5O4S2
Molecular Weight383.88 g/mol
Exact Mass383.05
IUPAC Name5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCc1c(Cl)c(-c2nnc(NCC(C)C)s2)nn1C.O=S(=O)(O)O
InChIInChI=1S/C11H16ClN5S.H2O4S/c1-6(2)5-13-11-15-14-10(18-11)9-8(12)7(3)17(4)16-9;1-5(2,3)4/h6H,5H2,1-4H3,(H,13,15);(H2,1,2,3,4)
InChIKeyZSZUBGOHGBXGSR-UHFFFAOYSA-N
XLogP2.32
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The IUPAC name of 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 45123707) is 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid.
What is the SMILES notation for 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The canonical SMILES for 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid is Cc1c(Cl)c(-c2nnc(NCC(C)C)s2)nn1C.O=S(=O)(O)O.
What is the InChIKey of 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The InChIKey is ZSZUBGOHGBXGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5S.H2O4S/c1-6(2)5-13-11-15-14-10(18-11)9-8(12)7(3)17(4)16-9;1-5(2,3)4/h6H,5H2,1-4H3,(H,13,15);(H2,1,2,3,4).
What are the key properties of 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 383.88 g/mol, XLogP of 2.32, 4 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-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 45123707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).