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

C10H16ClN5O4S2 — CID 45123714

IUPACN-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCCCCNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C10H14ClN5S.H2O4S/c1-3-4-5-12-10-14-13-9(17-10)8-7(11)6-16(2)15-8;1-5(2,3)4/h6H,3-5H2,1-2H3,(H,12,14);(H2,1,2,3,4)
InChIKeyBVULMWGGKGKHLK-UHFFFAOYSA-N
MW369.86 g/mol
LogP2.15
Rot. Bonds5

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

N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 45123714) has the molecular formula C10H16ClN5O4S2 and a molecular weight of 369.86 g/mol. Its IUPAC name is N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

Compound NameN-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
PubChem CID45123714
Molecular FormulaC10H16ClN5O4S2
Molecular Weight369.86 g/mol
Exact Mass369.03
IUPAC NameN-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCCCCNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C10H14ClN5S.H2O4S/c1-3-4-5-12-10-14-13-9(17-10)8-7(11)6-16(2)15-8;1-5(2,3)4/h6H,3-5H2,1-2H3,(H,12,14);(H2,1,2,3,4)
InChIKeyBVULMWGGKGKHLK-UHFFFAOYSA-N
XLogP2.15
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 52.15
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-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The IUPAC name of N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 45123714) is N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid.
What is the SMILES notation for N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The canonical SMILES for N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid is CCCCNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O.
What is the InChIKey of N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The InChIKey is BVULMWGGKGKHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5S.H2O4S/c1-3-4-5-12-10-14-13-9(17-10)8-7(11)6-16(2)15-8;1-5(2,3)4/h6H,3-5H2,1-2H3,(H,12,14);(H2,1,2,3,4).
What are the key properties of N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
N-butyl-5-(4-chloro-1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 369.86 g/mol, XLogP of 2.15, 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-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 45123714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).