4-Isobutyl-5-(1,3,6-trimethyl-1H-pyrazolo[3,4-B]pyridin-4-yl)-4H-1,2,4-triazole-3-thiol - CAS 937598-10-2
Catalog: |
BB048910 |
Product Name: |
4-Isobutyl-5-(1,3,6-trimethyl-1H-pyrazolo[3,4-B]pyridin-4-yl)-4H-1,2,4-triazole-3-thiol |
CAS: |
937598-10-2 |
Synonyms: |
4-(2-methylpropyl)-5-(1,3,6-trimethylpyrazolo[5,4-b]pyridin-4-yl)-1,2,4-triazole-3-thiol; 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(2-methylpropyl)-5-(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)- |
IUPAC Name: | 4-(2-methylpropyl)-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione |
Description: | 4-Isobutyl-5-(1,3,6-trimethyl-1H-pyrazolo[3,4-B]pyridin-4-yl)-4H-1,2,4-triazole-3-thiol (CAS# 937598-10-2 ) is a useful research chemical. |
Molecular Weight: | 316.42 |
Molecular Formula: | C15H20N6S |
Canonical SMILES: | CC1=CC(=C2C(=NN(C2=N1)C)C)C3=NNC(=S)N3CC(C)C |
InChI: | InChI=1S/C15H20N6S/c1-8(2)7-21-13(17-18-15(21)22)11-6-9(3)16-14-12(11)10(4)19-20(14)5/h6,8H,7H2,1-5H3,(H,18,22) |
InChI Key: | WHAFSPGTTINFTE-UHFFFAOYSA-N |
Boiling Point: | 526.2±60.0 °C at 760 mmHg |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 479 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 316.14701584 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 316.14701584 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 90.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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