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

C10H16ClN5O4S2 — CID 45123721

IUPAC5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCC(C)CNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C10H14ClN5S.H2O4S/c1-6(2)4-12-10-14-13-9(17-10)8-7(11)5-16(3)15-8;1-5(2,3)4/h5-6H,4H2,1-3H3,(H,12,14);(H2,1,2,3,4)
InChIKeyNZXRZOOQIVWTQB-UHFFFAOYSA-N
MW369.86 g/mol
LogP2.01
Rot. Bonds4

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

5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 45123721) has the molecular formula C10H16ClN5O4S2 and a molecular weight of 369.86 g/mol. Its IUPAC name is 5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

Compound Name5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid
PubChem CID45123721
Molecular FormulaC10H16ClN5O4S2
Molecular Weight369.86 g/mol
Exact Mass369.03
IUPAC Name5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCC(C)CNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O
InChIInChI=1S/C10H14ClN5S.H2O4S/c1-6(2)4-12-10-14-13-9(17-10)8-7(11)5-16(3)15-8;1-5(2,3)4/h5-6H,4H2,1-3H3,(H,12,14);(H2,1,2,3,4)
InChIKeyNZXRZOOQIVWTQB-UHFFFAOYSA-N
XLogP2.01
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 52.01
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-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The IUPAC name of 5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 45123721) is 5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid.
What is the SMILES notation for 5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The canonical SMILES for 5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid is CC(C)CNc1nnc(-c2nn(C)cc2Cl)s1.O=S(=O)(O)O.
What is the InChIKey of 5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The InChIKey is NZXRZOOQIVWTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5S.H2O4S/c1-6(2)4-12-10-14-13-9(17-10)8-7(11)5-16(3)15-8;1-5(2,3)4/h5-6H,4H2,1-3H3,(H,12,14);(H2,1,2,3,4).
What are the key properties of 5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
5-(4-chloro-1-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 369.86 g/mol, XLogP of 2.01, 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-methylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 45123721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).