5-Adamantan-1-ylmethyl-4-cyclopropyl-4h-[1,2,4]triazole-3-thiol - CAS 828274-06-2
Catalog: |
BB049269 |
Product Name: |
5-Adamantan-1-ylmethyl-4-cyclopropyl-4h-[1,2,4]triazole-3-thiol |
CAS: |
828274-06-2 |
Synonyms: |
4-cyclopropyl-5-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-4H-1,2,4-triazole-3-thiol |
IUPAC Name: | 3-(1-adamantylmethyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione |
Description: | 5-Adamantan-1-ylmethyl-4-cyclopropyl-4h-[1,2,4]triazole-3-thiol (CAS# 828274-06-2 ) is a useful research chemical. |
Molecular Weight: | 289.4 |
Molecular Formula: | C16H23N3S |
Canonical SMILES: | C1CC1N2C(=NNC2=S)CC34CC5CC(C3)CC(C5)C4 |
InChI: | InChI=1S/C16H23N3S/c20-15-18-17-14(19(15)13-1-2-13)9-16-6-10-3-11(7-16)5-12(4-10)8-16/h10-13H,1-9H2,(H,18,20) |
InChI Key: | PCUDJWNNVBJSGB-UHFFFAOYSA-N |
Boiling Point: | 387.9±25.0 ℃ at 760 mmHg |
Density: | 1.6±0.1 g/cm3 |
Complexity: | 453 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 289.16126892 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 289.16126892 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 59.7 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.9 |
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