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

C11H18ClN5O4S2 — CID 45123708

IUPACN-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCCCCNc1nnc(-c2nn(C)c(C)c2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C11H16ClN5S.H2O4S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)17(3)16-9;1-5(2,3)4/h4-6H2,1-3H3,(H,13,15);(H2,1,2,3,4)
InChIKeyXBVCOFOBYUUPEZ-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.46
Rot. Bonds5

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

N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 45123708) has the molecular formula C11H18ClN5O4S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

Compound NameN-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
PubChem CID45123708
Molecular FormulaC11H18ClN5O4S2
Molecular Weight383.88 g/mol
Exact Mass383.05
IUPAC NameN-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCCCCNc1nnc(-c2nn(C)c(C)c2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C11H16ClN5S.H2O4S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)17(3)16-9;1-5(2,3)4/h4-6H2,1-3H3,(H,13,15);(H2,1,2,3,4)
InChIKeyXBVCOFOBYUUPEZ-UHFFFAOYSA-N
XLogP2.46
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The IUPAC name of N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 45123708) is N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid.
What is the SMILES notation for N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The canonical SMILES for N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid is CCCCNc1nnc(-c2nn(C)c(C)c2Cl)s1.O=S(=O)(O)O.
What is the InChIKey of N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The InChIKey is XBVCOFOBYUUPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5S.H2O4S/c1-4-5-6-13-11-15-14-10(18-11)9-8(12)7(2)17(3)16-9;1-5(2,3)4/h4-6H2,1-3H3,(H,13,15);(H2,1,2,3,4).
What are the key properties of N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 383.88 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 45123708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).